Information processing program, information processing method, and information processing device

Abstract

An information processing device (100) calculates a calculation-target excitation state Sn (i) on the basis of the value of a prescribed parameter Pn. The information processing device (100) generates candidates G (i) each representing a set of states Sx (i) orthogonal to each other on the basis of the calculated calculation-target excitation state Sn (i). The information processing device (100) calculates a set C (i) of energies Ex (i) of the respective states Sx (i) in each of the generated candidates G (i). The information processing device (100) sets a rank R (i) for the calculated set C (i) of energies Ex (i) of the respective states Sx (i) in each of the candidates G (i). The information processing device (100) updates each of the states Sx (i) with one of the candidates G (i) on the basis of the set rank R (i). The information processing device (100) changes the value of the prescribed parameter Pn so that the rank for the set C (i) of energies Ex (i) of the respective updated states Sx (i) becomes higher in a coordinate system.

Description

[Technical Field]

[0001] The present invention relates to an information processing program, an information processing method, and an information processing apparatus. [Background technology]

[0002] Traditionally, in fields such as materials development and pharmaceutical development, computational chemistry is sometimes used to analyze the properties of substances that are candidates for materials or drugs. When analyzing the properties of a substance, it is sometimes necessary to analyze not only the ground state but also the excited state in order to analyze properties such as whether the substance reacts or whether the reaction proceeds easily. The ground state is the state with the lowest energy among the energetically possible states of a substance. An excited state is any state among the energetically possible states of a substance that has higher energy than the ground state. One method for analyzing the excited states of a substance in addition to its ground state is called Variational Quantum Computation of Excited States.

[0003] Prior art includes, for example, techniques for extracting the optimal synthesis route from multiple synthesis routes for a target compound. There are also techniques for calculating the expected value of the Hamiltonian by statistically processing the results of quantum computations performed for each initial state. Furthermore, there are techniques for calculating the ground state energy of a molecular system using the atomic coordinates and atomic charges of the molecular system. [Prior art documents] [Patent Documents]

[0004] [Patent Document 1] Japanese Patent Publication No. 2010-009257 [Patent Document 2] International Publication No. 2020 / 090559 [Patent Document 3] U.S. Patent Application Publication No. 2005 / 0273306 Specification [Overview of the project] [Problems that the invention aims to solve]

[0005] However, with conventional techniques, it is difficult to calculate the energy of the excited state of a material when analyzing its properties. For example, it may not be possible to calculate the energy of the excited state of a material together with the energy of the ground state of the material while satisfying the constraint that the ground state and the excited state are orthogonal.

[0006] In one aspect, the present invention aims to calculate the energy of the excited state of a substance. [Means for solving the problem]

[0007] According to one embodiment, while changing the value of a parameter for representing the excited state to be calculated from among the multiple excited states that a substance can energetically take, a specific calculation is repeated by quantum chemical calculation to calculate each of the multiple excited states based on the value of the parameter, and the excited state to be calculated is calculated based on the value of the parameter, and based on the calculated excited state to be calculated, for each state that the substance can energetically take from the ground state to the excited state to be calculated, the state is fixed and the projection component from at least one of the other states is subtracted so that the states are orthogonal to each other. An information processing program, information processing method, and information processing device are proposed that generate candidates representing sets of states to be exchanged, calculate the set of energies for each of the generated candidates, set a rank for the calculated set of energies for each of the candidates in a coordinate system including axes representing the energies for each state such that the closer the point corresponding to the calculated set of energies for each state is to the origin, the higher the rank, update each state with one of the candidates based on the set rank, and change the value of the parameters in the coordinate system such that the rank for the updated set of energies for each state is higher. [Effects of the Invention]

[0008] According to one embodiment, it becomes possible to calculate the energy of the excited state of a substance. [Brief explanation of the drawing]

[0009] [Figure 1] Figure 1 is an explanatory diagram showing one embodiment of the information processing method according to the embodiment. [Figure 2] Figure 2 is an explanatory diagram showing an example of the information processing system 200. [Figure 3] Figure 3 is a block diagram showing an example of the hardware configuration of the excitation energy calculation device 201. [Figure 4] Figure 4 is an explanatory diagram showing an example of energy calculation setting information 400. [Figure 5] Figure 5 is a block diagram (part 1) showing an example of the functional configuration of the excitation energy calculation device 201. [Figure 6] Figure 6 is a block diagram (part 2) showing an example of the functional configuration of the excitation energy calculation device 201. [Figure 7] Figure 7 is a block diagram (part 3) showing an example of the functional configuration of the excitation energy calculation device 201. [Figure 8] Figure 8 is an explanatory diagram showing an example of the contents of the first calculation result table 800. [Figure 9] Figure 9 is an explanatory diagram showing an example of the contents of the second calculation result table 900. [Figure 10] Figure 10 is an explanatory diagram showing an example of candidate generation. [Figure 11] Figure 11 is an explanatory diagram illustrating an example of setting rankings. [Figure 12] Figure 12 is an explanatory diagram showing an example of the contents of the second calculation result table 900 after various information has been saved. [Figure 13] Figure 13 is an explanatory diagram showing an example of outputting calculation results. [Figure 14] Figure 14 is a flowchart showing an example of the overall processing procedure. [Figure 15] Figure 15 is a flowchart showing an example of the first energy calculation process. [Figure 16] Figure 16 is a flowchart (part 1) showing an example of the second energy calculation processing procedure. [Figure 17] Figure 17 is a flowchart (part 2) showing an example of the second energy calculation processing procedure. [Figure 18] Figure 18 is a flowchart showing an example of the i-th energy calculation process. [Modes for carrying out the invention]

[0010] Embodiments of the information processing program, information processing method, and information processing apparatus according to the present invention will be described in detail below with reference to the drawings.

[0011] (An embodiment of the information processing method according to the embodiment) Figure 1 is an explanatory diagram showing one embodiment of the information processing method according to the embodiment. In Figure 1, the information processing device 100 is a computer for calculating the energy of the excited state of a substance. The information processing device 100 is, for example, a server or a PC (Personal Computer).

[0012] Matter is, for example, an atom or a molecule. The ground state is the lowest energy state that matter can take. Excited states are states that matter can take on with higher energy than the ground state.

[0013] For example, in fields such as materials development and pharmaceutical development, analyzing the ground state of a substance is crucial for understanding its properties. Furthermore, analyzing the excited state of a substance is necessary to determine whether it reacts or how readily it reacts. Specifically, to analyze properties such as flame tests, it is necessary to analyze both the ground and excited states and calculate the energy difference between them.

[0014] Here, each state of a substance, including the ground state and excited states, has the property of being orthogonal to each other. Therefore, when analyzing one or more excited states of a substance and calculating the energy of each of those excited states, it is necessary to analyze the excited states of the substance in such a way that the constraint that each state of the substance is orthogonal to each other is satisfied. However, there is a problem in that it is difficult to analyze the excited states of a substance and calculate the energy of those excited states in such a way that the constraint that each state of the substance is orthogonal to each other is satisfied.

[0015] Traditionally, one method for analyzing the excited states of a substance, along with its ground state, is called Variational Quantum Computation of Excited States. This method is an iterative solution that repeatedly calculates the energy of the excited states of a substance while changing parameters. In this method, after analyzing the ground state, each of the one or more excited states is analyzed in order from the lowest energy.

[0016] In this method, when analyzing any of the excited states, the excited state is analyzed in such a way that the value of the objective function, which represents the sum of the energy of that excited state and the degree of overlap between that excited state and other states, is minimized. The objective function includes, for example, a parameter related to the degree of overlap between states. The degree of overlap between states is an indicator of whether the states are orthogonal or not. When the degree of overlap between states is 0, it indicates that the states are orthogonal.

[0017] This method can sometimes be difficult to analyze the excited states of a material and calculate the energies of those excited states while satisfying the constraint that each state of the material is orthogonal to the others. For example, even if the value of the objective function is minimized, the degree of overlap between states does not necessarily become zero, and the states are not necessarily orthogonal to each other, making it difficult to analyze the excited states accurately. Also, for example, there is an upper limit on the number of times the iterative solution steps can be repeated, which can prevent accurate analysis of the excited states.

[0018] Furthermore, for example, when analyzing multiple excited states in order from the lowest energy, if the earlier excited states cannot be analyzed accurately, the later excited states cannot be analyzed accurately either. Specifically, when analyzing the later excited states, the objective function includes the earlier excited states with poor accuracy, making it impossible to analyze the later excited states accurately. Also, for example, the larger the step size in which the parameters are changed at each step of the iterative solution method, the more difficult it tends to be to analyze the excited states accurately.

[0019] Therefore, in this embodiment, we will describe an information processing method that can accurately calculate the energy of the excited state of a substance while satisfying the constraint that each state, including the ground state and the excited state, is orthogonal. Here, we will describe an example of processing by the information processing device 100.

[0020] In Figure 1, the information processing device 100 calculates the energy of the ground state of the substance using quantum chemical calculations. Then, it considers each of the one or more excited states of the substance, starting from the lowest energy, and calculates the energy of the excited state to be analyzed. The substance is the substance requested to be analyzed. The substance may be, for example, a candidate material or drug.

[0021] The example in Figure 1 illustrates how the information processing device 100 calculates the energy of an excited state when it targets one or more excited states of a substance. Each state, including the ground state and one or more excited states, is a state that the substance can energetically occupy. The states are, for example, independent of each other. In other words, the states are, for example, orthogonal to each other.

[0022] For example, the number of states for which energy is calculated, including the ground state, can be arbitrarily specified. In other words, the number of states for which the information processing device 100 calculates energy, including the ground state, can be arbitrarily specified. Specifically, if the information processing device 100 calculates the energy of three states, including the ground state and two excited states, the number of states is specified as "3".

[0023] The information processing device 100 stores the values ​​of parameters for representing each state, including the ground state and one or more excited states. There may be one or more parameters for representing a state. For example, the parameters for representing a state may be angular parameters used in the quantum circuit that represents that state. The angular parameters represent the angle of rotation around each axis, such as the X-axis, Y-axis, or Z-axis. The range of the angular parameters for each axis may be set, for example, to 0 degrees or more and less than 360 degrees. Quantum chemical calculations are methods for analyzing the structure or properties of atoms or molecules from their electronic states. Quantum chemical calculations are performed, for example, by quantum computers or quantum simulations.

[0024] When the information processing device 100 calculates the energy of an excited state to be calculated, it calculates the excited state to be calculated and calculates the energy of the excited state to be calculated by repeatedly performing a predetermined operation while changing the values ​​of predetermined parameters for representing the excited state to be calculated. The predetermined operation is, for example, an operation that calculates the excited state to be calculated based on the values ​​of predetermined parameters using quantum chemical calculations.

[0025] In the following explanation, the sign "Sx" may be assigned to the x-th energy state among the energetically possible states of matter, starting from the lowest energy state. x is a natural number from 1 to the specified number of states. For example, Sx(x=1) corresponds to the ground state. For example, Sx(x≧2) corresponds to an excited state. Also, in the following explanation, the sign "Ex" may be assigned to the energy of state Sx.

[0026] Specifically, the information processing device 100 stores a predetermined parameter Pn for representing the excited state Sn to be calculated. Specifically, the information processing device 100 calculates the excited state Sn to be calculated and calculates the energy En of the excited state Sn to be calculated by repeating a series of processes corresponding to predetermined operations as shown in (1-1) to (1-6) below. n is the number of specified states. In the following description, the state Sx in the predetermined operation performed on the i-th time may be written as "state Sx(i)". In the following description, the energy Ex of state Sx(i) may be written as "energy Ex(i)".

[0027] (1-1) The information processing device 100 calculates the excited state Sn(i) to be calculated based on a predetermined parameter Pn value.

[0028] (1-2) The information processing device 100 generates candidate G(i) representing pairs of mutually orthogonal states Sx(i) based on the calculated excited state Sn(i) to be calculated. Each state Sx(i) ranges from, for example, the ground state S1(i) to the excited state Sn(i) to be calculated. G(i) is a candidate representing a pair of states Sx(i) in a predetermined operation performed for the i-th time. There are multiple G(i). Specifically, the information processing device 100 generates candidate G(i) for each state Sx(i) by fixing that state and subtracting a projection component from at least one of the other states so that the states are orthogonal to each other.

[0029] (1-3) The information processing device 100 calculates a set C(i) of energy Ex(i) for each of the generated candidate G(i). C(i) is the set of energy Ex(i) for each of the states Sx(i) in a predetermined operation performed on the ith time.

[0030] (1-4) The information processing device 100 sets a rank R(i) for each candidate G(i) of the set of energy Ex(i) of each calculated state Sx(i) C(i). The rank represents the evaluation of the set C(i). A higher rank represents a higher evaluation. A higher rank indicates a good rank. A higher rank indicates a good evaluation of the rank. A lower rank indicates a bad rank. A lower rank indicates a bad evaluation of the rank. For example, the rank is an index value in which a smaller number indicates a higher evaluation. For example, the rank may be an index value in which a larger number indicates a higher evaluation.

[0031] Here, a lower numerical rank indicates a higher rank (evaluation). For example, a high rank means a low rank number, and a low rank means a high rank number. Similarly, a high evaluation means a low rank number, and a low evaluation means a high rank number. However, it is also acceptable to consider a higher numerical rank as indicating a higher rank (evaluation).

[0032] The information processing device 100 sets a rank R(i) for each candidate G(i) relative to the calculated set C(i), such that, for example, in the coordinate system, the closer a point corresponding to the calculated set C(i) is to the origin, the higher its rank. The coordinate system includes axes representing the energy of each state. The coordinate system is a Cartesian coordinate system. The origin is the point where each axis intersects. Being close to the origin indicates a small rank value. Being far from the origin indicates a large rank value. However, negative values ​​may be calculated for the energy of each state. For this reason, it is preferable to set the origin to be smaller than the calculated values ​​of all energies, rather than setting it for the case where the energy is 0.

[0033] (1-5) The information processing device 100 updates each state Sx(i) with one of the candidate G(i) based on the set rank R(i). For example, the information processing device 100 updates each state Sx(i) with the candidate G(i) that has the highest rank R(i).

[0034] (1-6) The information processing device 100 changes the value of a predetermined parameter Pn in the coordinate system so that the rank of the updated state Sx(i) energy Ex(i) relative to the set C(i) is higher. The information processing device 100 updates the value of the predetermined parameter Pn by searching within a preset range so that, for example, in the next predetermined calculation, the rank of the updated state Sx(i) energy Ex(i) relative to the set C(i) is higher. The search is implemented, for example, by an optimization algorithm.

[0035] As a result, the information processing device 100 can perform predetermined calculations, calculate the excited state Sn to be calculated so that each state Sx is orthogonal, and calculate the energy En of the excited state Sn to be calculated. By repeating the predetermined calculations, the information processing device 100 can accurately calculate the excited state Sn to be calculated and accurately calculate the energy En of the excited state Sn to be calculated while satisfying the constraint that each state Sx is orthogonal.

[0036] For example, let's assume the number of states is "2" and each state is designated as "State S1, S2". State S1 corresponds to the ground state. State S2 corresponds to the next lowest excited state after the ground state. In the following explanation, the x-th excited state from the lowest energy will sometimes be referred to as the "x-th excited state". Therefore, State S2 corresponds to the first excited state.

[0037] Specifically, the information processing device 100 stores the initial value of parameter P1 for representing the ground state S1. Specifically, the information processing device 100 stores the initial value of a first parameter P2 for representing the first excited state S2.

[0038] The information processing device 100 calculates the ground state S1 and the energy E1 of the ground state S1 based on the initial value of parameter P1 for representing the ground state S1. The information processing device 100 calculates the ground state S1 and the energy E1 of the ground state S1 using existing technologies such as VQE (Variational Quantum Eigensolver). Specifically, the information processing device 100 calculates the ground state S1 and the energy E1 of the ground state S1 by repeatedly performing calculations to calculate the ground state S1 by quantum chemical calculations while changing the value of parameter P1 from its initial value.

[0039] Here, we have described a case in which the information processing device 100 calculates the ground state S1 and the energy E1 of the ground state S1, but it is not limited to this. For example, the information processing device 100 may accept the setting of initial values ​​for the ground state S1 and initial values ​​for the energy E1 of the ground state S1. In this case, the information processing device 100 does not need to calculate the ground state S1, nor does it need to calculate the energy E1 of the ground state S1.

[0040] The information processing device 100 sets the first excited state S2 as the excited state for which the energy is to be calculated. The information processing device 100 calculates the first excited state S2 and calculates the energy E2 of the first excited state S2 by repeating the first calculation while changing the value of the first parameter P2 for representing the first excited state S2. The first calculation calculates the first excited state S2 based on the value of the first parameter P2, for example, by quantum chemical calculation.

[0041] First, the information processing device 100 performs the first calculation. For example, the information processing device 100 calculates the first excited state S2(1) based on the value of the first parameter P2.

[0042] The information processing device 100 generates candidate G(1) representing sets of mutually orthogonal states Sx(1) based on the calculated first excited state S2(1). Specifically, for each state Sx(1), the information processing device 100 generates candidate G(1) by fixing that state Sx(1) and subtracting projection components from other states to at least one of the states so that the states are orthogonal to each other.

[0043] The information processing device 100 calculates, for example, a set C(1) of energy Ex(1) for each of the generated candidate G(1). The information processing device 100 sets a rank R(1) for each set C(1) in the first coordinate system such that the closer the point corresponding to the set C(1) is to the origin, the higher its rank. The first coordinate system includes axes representing the energy Ex(1) for each state Sx(1).

[0044] The information processing device 100 updates each state Sx(1) with one of the candidate G(1) based on a set rank R(1). The information processing device 100 also updates the energy Ex(1) of each state Sx(1) with the set C(1) corresponding to the candidate G(1).

[0045] The information processing device 100 modifies the value of the first parameter P2 so that, for example, the rank of the updated state Sx(1) in the set of energy Ex(1) C(1) is higher in the first coordinate system. Specifically, in the next first operation, the information processing device 100 updates the value of the first parameter P2 by searching within a preset range so that the rank of the updated state Sx(1) in the set of energy Ex(1) C(1) is higher. The search is implemented, for example, by an optimization algorithm.

[0046] The information processing apparatus 100 repeats the first operation in the same manner until a predetermined number of times of the first operation is performed. The predetermined number of times can be arbitrarily set. The predetermined number of times is the upper limit of the number of times of repeating the first operation. After performing the first operation a predetermined number of times, the information processing apparatus 100 outputs the energy Ex of each state Sx updated last. The information processing apparatus 100 may, for example, output by associating each state Sx updated last with the energy Ex of each state Sx updated last after performing the first operation a predetermined number of times.

[0047] Thereby, the information processing apparatus 100 can repeatedly update each state Sx in an appropriate direction, and can repeatedly update the energy Ex of each state Sx in an appropriate direction. The information processing apparatus 100 can accurately obtain each state Sx and can accurately obtain the energy Ex of each state Sx so as to satisfy the constraint that the states are orthogonal to each other.

[0048] The information processing apparatus 100 can, for example, change the value of a parameter so that the rank becomes higher, and can optimize each state Sx so that the energy Ex of each state Sx becomes overall lower. Therefore, the information processing apparatus 100 can, for example, efficiently and accurately obtain the energy of the excited state Sn to be calculated.

[0049] When calculating the energy En of the excited state Sn to be calculated, the information processing apparatus 100 can adjust the state Sx (x < n) calculated in the past together with the excited state Sn to be calculated, and can adjust the energy Ex (x < n) of the state Sx (x < n). For example, according to the upper limit of the number of times of repeating a predetermined operation, the information processing apparatus 100 can improve the accuracy of the state Sx (x < n) calculated in the past together with the excited state Sn to be calculated even when the accuracy of the state Sx (x < n) calculated in the past is poor. Therefore, the information processing apparatus 100 can, for example, accurately obtain each state Sx and can accurately obtain the energy Ex of each state Sx.

[0050] Here, we have described the case where the functions of the information processing device 100 are realized by a single computer, but this is not the only case. For example, the functions of the information processing device 100 may be realized through the collaboration of multiple computers. For example, the functions of the information processing device 100 may be realized by multiple computers on the cloud.

[0051] (An example of information processing system 200) Next, using Figure 2, we will describe an example of an information processing system 200 to which the information processing device 100 shown in Figure 1 is applied. Here, we will explain using the example of applying the information processing device 100 shown in Figure 1 to the excitation energy calculation device 201 within the information processing system 200.

[0052] Figure 2 is an explanatory diagram showing an example of an information processing system 200. In Figure 2, the information processing system 200 includes an excitation energy calculation device 201 and a client device 202.

[0053] In the information processing system 200, the excitation energy calculation device 201 and the client device 202 are connected via a wired or wireless network 210. The network 210 can be, for example, a LAN (Local Area Network), a WAN (Wide Area Network), or the Internet.

[0054] The excitation energy calculation device 201 is a computer that calculates the energy of a material's excited state in addition to its ground state. The excitation energy calculation device 201 receives a processing request from the client device 202 that requests the calculation of the excited state energy of the target material. The processing request includes, for example, information that identifies the target material. The processing request may also include, for example, energy calculation setting information 400, which will be described later using Figure 4. The energy calculation setting information 400 includes various settings related to energy calculation.

[0055] The various settings specify, for example, which excited states of the target substance to calculate, starting from the ground state energy of the target substance. Specifically, the various settings specify the number of states of the target substance for which energy calculations will be performed. The various settings specify, for example, how to implement the iterative solution method for calculating the energy of each state of the target substance. Specifically, the various settings specify the number of iterations of the energy calculation, which is a step in the iterative solution method. An example of energy calculation setting information 400 will be described later using Figure 4.

[0056] The excitation energy calculation device 201, in response to a processing request, calculates the energy of at least one of the excited states of the target substance, in addition to the ground state energy of the target substance. The excitation energy calculation device 201 then transmits the calculated energy of at least one of the excited states of the target substance to the client device 202. The excitation energy calculation device 201 may also transmit the calculated ground state energy of the target substance to the client device 202. The excitation energy calculation device 201 is, for example, a server or a PC.

[0057] The client device 202 is a computer used by the user. The user is, for example, an analyst who analyzes the properties of a target substance. Based on the analyst's input, the client device 202 generates a processing request that asks for the calculation of the excited state energy of the target substance and transmits it to the excitation energy calculation device 201.

[0058] The client device 202 receives the energy of at least one of the excited states of the target substance from the excitation energy calculation device 201. The client device 202 outputs the energy of at least one of the excited states of the target substance for the analyst to refer to.

[0059] The client device 202 may receive the ground state energy of the target substance from the excitation energy calculation device 201. The client device 202 may output the ground state energy of the target substance for reference by the analyst. The client device 202 may be, for example, a PC, a tablet, or a smartphone.

[0060] This explanation describes a case where the excitation energy calculation device 201 is a different computer from the client device 202, but it is not limited to this case. For example, the excitation energy calculation device 201 may also have the functionality of a client device 202 and operate as a client device 202.

[0061] (Example hardware configuration of excitation energy calculator 201) Next, we will describe an example of the hardware configuration of the excitation energy calculation device 201 using Figure 3.

[0062] Figure 3 is a block diagram showing an example of the hardware configuration of the excitation energy calculation device 201. In Figure 3, the excitation energy calculation device 201 includes a CPU (Central Processing Unit) 301, memory 302, network interface 303, storage medium interface 304, and storage medium 305. Each component is connected by a bus 300.

[0063] Here, the CPU 301 is responsible for the overall control of the excitation energy calculation device 201. The memory 302 includes, for example, ROM (Read Only Memory), RAM (Random Access Memory), and flash ROM. Specifically, for example, flash ROM and ROM store various programs, and RAM is used as the work area for the CPU 301. Programs stored in memory 302 are loaded into the CPU 301, causing the CPU 301 to execute the coded processes.

[0064] The network interface 303 is connected to the network 210 via a communication line, and through the network 210, it is connected to other computers (for example, the client device 202 shown in Figure 2). The network interface 303 then manages the internal interface with the network 210 and controls the input and output of data from other computers. The network interface 303 is, for example, a modem or a LAN adapter.

[0065] The storage medium interface 304 controls the reading and writing of data to the storage medium 305 according to the control of the CPU 301. The storage medium interface 304 is, for example, a disk drive, an SSD (Solid State Drive), or a USB (Universal Serial Bus) port. The storage medium 305 is a non-volatile memory that stores the data written under the control of the storage medium interface 304. The storage medium 305 is, for example, a disk, a semiconductor memory, or a USB memory. The storage medium 305 may be detachable from the excitation energy calculation device 201.

[0066] In addition to the components described above, the excitation energy calculation device 201 may also have, for example, a keyboard, mouse, display, printer, scanner, microphone, speaker, etc. Furthermore, the excitation energy calculation device 201 may have multiple storage medium interfaces 304 and 305. Alternatively, the excitation energy calculation device 201 may not have storage medium interfaces 304 and 305.

[0067] (Example hardware configuration for client device 202) The hardware configuration example of the client device 202 is specifically the same as the hardware configuration example of the excitation energy calculation device 201 shown in Figure 3, so a detailed explanation is omitted. However, the client device 202 may have components other than those shown in Figure 3, such as a keyboard, mouse, and display.

[0068] (An example of energy calculation setting information 400) Next, an example of energy calculation setting information 400 will be explained using Figure 4.

[0069] Figure 4 is an explanatory diagram showing an example of energy calculation setting information 400. In Figure 4, the energy calculation setting information 400 includes the number of energies 401, the parameter range 402, and the upper limit of the number of iterations 403.

[0070] The energy number 401 indicates the number of energies to be calculated. The energy number 401 corresponds to the number of states of matter. For example, if the energy number 401 is "3", the energy of the ground state, the energy of the first excited state, and the energy of the second excited state will be included in the calculation.

[0071] The parameter range 402 indicates the range of parameters for representing each state of the substance in question. These parameters are, for example, p1 and p2. The parameter range 402 includes lower and upper limits for each parameter. For example, the parameter range 402 includes a lower limit of "-3.14" and an upper limit of "+3.14" for parameter p1. Similarly, the parameter range 402 includes a lower limit of "-3.14" and an upper limit of "+3.14" for parameter p2.

[0072] The upper limit of iterative calculations, 403, indicates the maximum number of times energy calculations can be performed for each state of the substance in question. Specifically, the upper limit of iterative calculations, 403, shows the correspondence between the order in which one of the states of the substance in question is identified and the upper limit of the number of times energy calculations can be performed for that state. The order indicates which state, from the lowest energy to the highest, it is among the energetically possible states that the substance in question can take place in.

[0073] For example, the upper limit for the number of iterations of energy calculations performed for the ground state, which is the lowest energy state among the energetically possible states of the substance in question, is "1000". In this case, the energy calculation using the iterative solution method is repeated 1000 times for the ground state, while changing the parameter values. Energy calculation is the process of calculating the energy of any state of the substance in question.

[0074] (Example of the functional configuration of the excitation energy calculation device 201) Next, we will describe an example of the functional configuration of the excitation energy calculation device 201 using Figures 5 to 7.

[0075] Figures 5 to 7 are block diagrams showing examples of the functional configuration of the excitation energy calculation device 201. In Figure 5, the excitation energy calculation device 201 includes an acquisition unit 501, a first optimization calculation unit 502, a second optimization calculation unit 503, an output unit 504, and a storage unit 510.

[0076] The storage unit 510 is implemented by a storage area such as the memory 302 or storage medium 305 shown in Figure 3. The following description will focus on the case where the storage unit 510 is included in the excitation energy calculation device 201, but is not limited to this case. For example, the storage unit 510 may be included in a device different from the excitation energy calculation device 201, and the contents of the storage unit 510 may be accessible from the excitation energy calculation device 201.

[0077] The acquisition unit 501 to the output unit 504 function as an example of the control unit 500. Specifically, the acquisition unit 501 to the output unit 504 realize their functions, for example, by having the CPU 301 execute a program stored in a storage area such as the memory 302 or storage medium 305 shown in Figure 3, or by using the network interface 303. The processing results of each functional unit are stored in a storage area such as the memory 302 or storage medium 305 shown in Figure 3.

[0078] The storage unit 510 stores various information that is referenced or updated in the processing of each functional unit. For example, the storage unit 510 stores the number Ns of states for calculating energy. For example, the storage unit 510 stores the range of parameters for representing each state. For example, the storage unit 510 stores the upper limit of the number of times the energy calculation is repeated to calculate the energy for each state. Specifically, the storage unit 510 stores energy calculation setting information 400. The energy calculation setting information 400 is acquired, for example, by the acquisition unit 501. The energy calculation setting information 400 may be stored in advance, for example.

[0079] The memory unit 510 stores, for example, the values ​​of parameters for representing each state. The values ​​of parameters for representing each state are acquired, for example, by the acquisition unit 501 and updated by the first optimization calculation unit 502 or the second optimization calculation unit 503. The memory unit 510 stores, for example, each state. Each state is calculated, for example, by the first optimization calculation unit 502 or the second optimization calculation unit 503. The memory unit 510 stores, for example, the energy of each state. The energy of each state is calculated, for example, by the first optimization calculation unit 502 or the second optimization calculation unit 503.

[0080] The acquisition unit 501 acquires various types of information used in the processing of each functional unit. The acquisition unit 501 stores the acquired information in the storage unit 510 or outputs it to each functional unit. The acquisition unit 501 may also output the information stored in the storage unit 510 to each functional unit. The acquisition unit 501 acquires various types of information, for example, based on user input. The acquisition unit 501 may also receive various types of information from a device other than the excitation energy calculation device 201, for example.

[0081] The acquisition unit 501 acquires a processing request, for example, a request to calculate the energy of the excited state of a target substance. Specifically, the acquisition unit 501 acquires the processing request by receiving it from another computer. The other computer is, for example, the client device 202 shown in Figure 2. Alternatively, the acquisition unit 501 may acquire the processing request by accepting input of the processing request based on user operation input.

[0082] The acquisition unit 501 acquires, for example, information that identifies the target substance. Specifically, the acquisition unit 501 acquires information that identifies the target substance by receiving it from another computer. The other computer is, for example, the client device 202 shown in Figure 2. Alternatively, the acquisition unit 501 may acquire information that identifies the target substance by accepting input of such information based on user operation input. Alternatively, if information that identifies the target substance is included in a processing request, the acquisition unit 501 may acquire it by extracting the information that identifies the target substance from the processing request.

[0083] The acquisition unit 501 acquires, for example, energy calculation setting information 400. Here, the energy calculation setting information 400 includes various settings related to the energy calculation that calculates each state of the target substance. The energy calculation setting information 400 includes, for example, the number Ns of states for which energy is calculated. The energy calculation setting information 400 includes, for example, the range of parameters for representing each state of the target substance. The energy calculation setting information 400 includes, for example, the upper limit of the number of times the energy calculation to calculate the energy of each state of the target substance is repeated.

[0084] Specifically, the acquisition unit 501 acquires the energy calculation setting information 400 shown in Figure 4 by receiving it from another computer. The other computer is, for example, a client device 202. Alternatively, the acquisition unit 501 may acquire the energy calculation setting information 400 by accepting input of the energy calculation setting information 400 based on user operation input. Alternatively, if the energy calculation setting information 400 is included in a processing request, the acquisition unit 501 may acquire it by extracting the energy calculation setting information 400 from the processing request.

[0085] The acquisition unit 501 acquires, for example, the number Ns of states for which energy is calculated, based on the energy calculation setting information 400. The acquisition unit 501 acquires, for example, the range of parameters for representing each state, based on the energy calculation setting information 400. The acquisition unit 501 acquires, for example, the upper limit of the number of times the energy calculation is repeated to calculate the energy for each state, based on the energy calculation setting information 400.

[0086] The acquisition unit 501 may, for example, acquire initial values ​​for parameters that represent each state. The acquisition unit 501 may, for example, acquire initial values ​​for each state. The acquisition unit 501 may, for example, acquire initial values ​​for the energy of each state. The acquisition unit 501 may, for example, acquire initial values ​​for the rank of the set of initial values ​​for the energy of each state.

[0087] The acquisition unit 501 may receive a start trigger to initiate processing in any of the functional units. A start trigger could be, for example, a predetermined operation input by a user. A start trigger could also be, for example, the receipt of predetermined information from another computer. A start trigger could also be, for example, the output of predetermined information by any of the functional units. Specifically, the acquisition unit 501 may accept the acquisition of a processing request as a start trigger to initiate processing in the first optimization calculation unit 502 and the second optimization calculation unit 503.

[0088] The first optimization calculation unit 502 repeatedly performs a predetermined energy calculation to determine the ground state based on the values ​​of the parameters used to represent the ground state, while changing the values ​​of the parameters used to represent the ground state through quantum chemical calculations. By repeating the predetermined energy calculation, the first optimization calculation unit 502 calculates the ground state and calculates the energy of the ground state.

[0089] In the following explanation, the j-th state from the lowest energy level among the energetically possible states of the substance in question is referred to as "State". j It is sometimes written as "". j is 1, 2, ..., Ns. State1 corresponds to the base state. State j (j≧2) corresponds to an excited state. Also, in the following explanation, State j Energy j It may be written as "[...]". Now, let's move on to the explanation of Figure 6 and describe the contents of the first optimization calculation unit 502.

[0090] In Figure 6, the first optimization calculation unit 502 includes a first parameter calculation unit 601, a first state calculation unit 602, a first energy calculation unit 603, and a first determination unit 604.

[0091] The first parameter calculation unit 601 calculates the values ​​of the parameter P1 {p1, p2, ..., p} to represent the ground state State1. Np The first parameter calculation unit 601 sets the value of parameter P1 for representing the ground state State1, for example, in the first energy calculation. The initial value may be selected randomly, for example. This allows the first parameter calculation unit 601 to set the value of parameter P1 for representing the ground state State1 and enable the energy calculation to be performed.

[0092] The first parameter calculation unit 601 changes the value of parameter P1 so that the energy Energy1 of the ground state State1 becomes lower, for example, in the energy calculations after the second time. Specifically, the first parameter calculation unit 601 changes the value of parameter P1 by searching for the value of parameter P1 such that the energy Energy1 of the ground state State1 becomes lower within a preset range. The search is executed using, for example, an optimization algorithm. Thereby, the first parameter calculation unit 601 can appropriately change the value of parameter P1 for expressing the ground state State1, and can calculate the ground state State1 accurately.

[0093] The first state calculation unit 602 calculates the ground state State1 based on the value of parameter P1 by quantum chemical calculation. For example, the first state calculation unit 602 executes quantum chemical calculation by a quantum computer or quantum simulation, sets the value of parameter P1 in the quantum circuit expressing the ground state State1, and calculates the ground state State1. The quantum computer may be possessed by the excitation energy calculation device 201, or may be an external device connected to the excitation energy calculation device 201 via the network 210 shown in FIG. 2. Specifically, the first state calculation unit 602 calculates the ground state State1 according to the following formula (1).

[0094] [Number]

[0095] Here, j is 1. Nv = 2 (m) is represented by, for example, a complex number. A complex number has a real part and an imaginary part. Therefore, for one state State(m), there are two elements of a real part and an imaginary part. Nv corresponds to the number of all combinations to be calculated as state State. Ns Let it be. State j (m) is represented by, for example, a complex number. A complex number has a real part and an imaginary part. Therefore, j for one state State(m), there are two elements of a real part and an imaginary part. Nv is j corresponding to the number of all combinations to be calculated as j(m) is an array with m components. Also, Tentative j (n) is State j This is a tentative vector of complex numbers representing [the given value]. j (n) is an array with n components.

[0096] Also, CalclateState p1,p2, ... ,pNp The parameter values ​​are p1, p2, ..., p Np This is a function that includes CalclateState. p1,p2, ... ,pNp For example, the parameter values ​​p1, p2, ..., p Np It is an m x n matrix determined by the given values. m is 1, 2, ..., Nv, and n is 1, 2, ..., Nv. This allows the first state calculation unit 602 to calculate the ground state State1.

[0097] Tentative k For (l), the complex conjugate obtained by keeping the real part the same and inverting the sign of the imaginary part is the TentativeComplexConjugate. k (l) is defined by the following equation (2), where k is 1, 2, ..., Ns, and l is 1, 2, ..., Nv.

[0098]

number

[0099] The first energy calculation unit 603 calculates the energy Energy1 of the calculated ground state State1. The first energy calculation unit 603 calculates the energy Energy1 of the calculated ground state State1 according to, for example, the following equation (3).

[0100]

number

[0101] Here, states jFor (l), the complex conjugate StateComplexConjugate is obtained by keeping the real part the same and inverting the sign of the imaginary part. j (l) is defined by the following equation (4): StateComplexConjugate j (l) is an array with l (L) elements. Also, CalclateEnergy(l,m) is an l (L) row × m column matrix.

[0102]

number

[0103] The first determination unit 604 determines whether the number of energy calculation iterations has exceeded the upper limit corresponding to the ground state State1. For example, if the number of energy calculation iterations has not exceeded the upper limit corresponding to the ground state State1, the first determination unit 604 controls each function unit from the first parameter calculation unit 601 to the first energy calculation unit 603 to perform the energy calculation again. If the number of energy calculation iterations has exceeded the upper limit corresponding to the ground state State1, the first determination unit 604 terminates the energy calculation iteration.

[0104] Returning to the explanation of Figure 5, the second optimization calculation unit 503 considers each of the one or more excited states of the substance in order from the lowest energy, and calculates the energy of the excited state to be calculated. The second optimization calculation unit 503 repeats a specific energy calculation to calculate the excited state to be calculated based on the value of the parameter used to represent the excited state to be calculated, using quantum chemical calculations. By repeating the specific energy calculation, the second optimization calculation unit 503 calculates the excited state to be calculated and calculates the energy of the excited state to be calculated. Now, we will move on to the explanation of Figure 7 and describe the contents of the second optimization calculation unit 503.

[0105] In Figure 7, the second optimization calculation unit 503 includes a second parameter calculation unit 701, a second state calculation unit 702, a second energy calculation unit 703, a second rank calculation unit 704, and a second determination unit 705.

[0106] The second parameter calculation unit 701 calculates the excited state State x Parameter P to express x Values ​​{p1,p2,…,p Np Set}. 2≦x≦Ns. The second parameter calculation unit 701, for example, in the first energy calculation, calculates the excited state State. x Parameter P to express x The value of is set as the initial value. The initial value may be selected randomly, for example. This allows the second parameter calculation unit 701 to calculate the excited state State. x Parameter P to express x You can set the value and enable energy calculations.

[0107] The second parameter calculation unit 701, for example, in the second and subsequent energy calculations, calculates each state (State1 to State1) updated in the current energy calculation in a predetermined coordinate system. x The parameter P is chosen so that the energy set of values ​​has a higher rank. x Change the value of each state. Each state is calculated from the ground state State1 to the excited state State x This is the extent of it. The given coordinate system is, for example, each state State1~State x It includes an axis representing energy.

[0108] Specifically, the second parameter calculation unit 701 calculates each of the updated states State1 to State x Regarding the energy calculated in the next energy calculation, Energy1~Energy x A parameter P that increases the ranking for the group. x The value of is searched. The search is performed, for example, using an optimization algorithm. Specifically, the second parameter calculation unit 701 calculates the parameter Px By searching for the value of within a predetermined range, the parameter P x The value of is changed. As a result, the second parameter calculation unit 701 calculates the excited state State. x Parameter P to express x The value can be appropriately changed, and the excited state to be calculated is State x This makes it possible to calculate it with high accuracy.

[0109] The second state calculation unit 702 calculates the excited state (State) to be calculated by quantum chemical calculation. x Parameter P to express x Based on the value, the excited state to be calculated is State x The second state calculation unit 702 calculates the excited state to be calculated by, for example, performing quantum chemical calculations using a quantum computer or quantum simulation. x The quantum circuit that represents the parameter e x Set the value to be calculated, and the excited state State x The quantum computer may be located within the excitation energy calculation device 201, or it may be an external device connected to the excitation energy calculation device 201 via the network 210 shown in Figure 2. Specifically, the second state calculation unit 702 calculates the excited state State to be calculated according to the above equation (1). x The second state calculation unit 702 calculates the excited state State. x The excited state (State) of the target of the calculation can be calculated. x It can be guided in the right direction.

[0110] The second state calculation unit 702 calculates the excited state of the target state. x Based on this, each state State1~State x For each of the mutually orthogonal states, State1 to State x The second state calculation unit 702 generates candidates that represent the set. k Fix one state and arrange the other states so that they are orthogonal to each other.j One or more candidates are generated by subtracting the projection component for at least one state from (j≠k). Specifically, the second state calculation unit 702 calculates the state State according to the following equations (5) to (7). k Fix the other state j Subtract the projection component for at least one state from (j≠k), and then enter the state State j This normalizes the values. As a result, the second state calculation unit 702 satisfies the constraint that each state is orthogonal, and calculates each state from State1 to State x It is possible to generate candidates that represent the pair.

[0111]

number

[0112]

number

[0113]

number

[0114] Here, states after _ projection,k (l) is the State after it has been fixed. k State after _ projection,k (l) is an array with number l (L). State before _ projection,k (l) is the state before fixing. k State before _ projection,k (l) is an array with number l (L).

[0115] State after _ projection,j (l) is the state after subtracting the projection component. j State after _ projection,j(l) is an array of the number of components l (el). State before _ projection,j (m) is the State before subtracting the ejaculatory component j is. State before _ projection,j (m) is an array of the number of components m. StateComplexConjugate before _ projection,j (m) is State before _ projection,j (m) is the complex conjugate of StateComplexConjugate before _ projection,j (m) is an array of the number of components m.

[0116] State after _ normalization,j (l) is the State after normalization j is. State after _ normalization,j (l) is an array of the number of components l (el). State before _ normalization,j (l) is the State before normalization j is. State before _ normalization,j (l) is an array of the number of components l (el). State before _ normalization,j (l) is, for example, State after _ projection,j (l) is set.

[0117] State before _ normalization,j (m) is the State before normalization j is. State before _ normamization,j (m) is an array of the number of components m. State before normamization,j (m) is, for example, State after _ projection,j (m) is set. StateComplexConjugate before _ normalization,j (m) is State before _ normalization,j ​It is the complex conjugate of (m). StateComplexConjugate before _ normalization,j (m) is an array with m components.

[0118] The second energy calculation unit 703 calculates each of the states State1 to State for each of the generated candidates. x Energy 1 ~ Energy x The second energy calculation unit 703 calculates the set of states State1 to State State1 in each of the generated candidates, for example, according to equation (3) above. x Energy 1 ~ Energy x The set is calculated. This allows the second energy calculation unit 703 to obtain a criterion for determining which candidate is preferable.

[0119] The second-rank calculation unit 704 calculates the energy of each state Energy1~Energy x The second rank calculation unit 704 sets the rank for the set of Energy1~Energy x The closer a point is to the origin, the higher its rank. For each candidate, Energy1~Energy x Set the rankings for each group.

[0120] Each state j Energy j Negative values ​​may be calculated for this. Therefore, it is preferable to set the origin to be smaller than the calculated value of all energies, rather than setting it for the case where the energy is 0. Also, the rank should be such that a smaller number indicates a higher rank (evaluation).

[0121] Energy1~Energy x The proximity of any point corresponding to a set of points to the origin is defined, for example, by the Euclidean distance between that point and the origin. Energy1~Energy xThe proximity of any point corresponding to a set of points to the origin is, for example, greater than the energy of any point. x All of these may be determined by the number of other low points. This allows the second ranking calculation unit 704 to obtain a criterion for determining which candidate is preferable.

[0122] Specifically, in the coordinate system, the calculated energy Energy1~Energy x For any of the pairs, there may be other pairs that are the same distance from the origin. In this case, the second-rank calculation unit 704 calculates, specifically, Energy1~Energy x Starting from the lowest, the energy levels at which one pair and another pair first cease to be identical. i Select the following. Specifically, the second-rank calculation unit 704 calculates the selected energy for any of the sets. i However, if it is lower than the other groups, it will be given a higher rank than the other groups. Specifically, the second rank calculation unit 704 calculates the selected energy for any of the groups. i When the energy level is higher than that of other sets, a lower rank is assigned to it. For example, in reality, the state of matter tends to take the lowest possible energy state. The second rank calculation unit 704 takes this tendency into consideration and assigns a relatively lower energy level to the set. i Based on this criterion, an appropriate ranking can be set for any of the groups.

[0123] More specifically, the second ranking calculation unit 704 assigns a higher rank to any pair if Energy1 is lower than that of the other pairs. More specifically, the second ranking calculation unit 704 assigns a lower rank to any pair if Energy1 is higher than that of the other pairs.

[0124] More specifically, the second-rank calculation unit 704 calculates, for any pair, if Energy1 is the same as the other pair, the energy of the excited state that is closer to the specified state.x When it is lower than the other sets, it sets a higher rank than the other sets. More specifically, for any set, if Energy1 is the same as the other sets, the Energy of the excited state that is closer to the specified state is set x When a group is higher than other groups, it is assigned a lower rank than other groups. This allows the second rank calculation unit 704 to obtain a criterion for determining which candidate is preferable.

[0125] The second rank calculation unit 704 updates each state with one of the candidates based on the set rank. For example, the second rank calculation unit 704 updates each state with one of the candidates that has the highest set rank. This allows the second rank calculation unit 704 to update each state to a more favorable state, enabling accurate calculation of each state.

[0126] The second determination unit 705 determines the number of iterations of the energy calculation based on the excited state being calculated. x The second determination unit 705 determines whether the corresponding upper limit has been exceeded. For example, the number of iterations of the energy calculation is the number of excited state State to be calculated. x If the corresponding upper limit is not exceeded, the second parameter calculation unit 701 to the second rank calculation unit 704 control each functional unit to perform the energy calculation again. The second determination unit 705 determines that the number of times the energy calculation is repeated is the excited state State to be calculated. x If the corresponding upper limit is exceeded, the energy calculation iteration is terminated.

[0127] Here, we will explain the specific process by which the second optimization calculation unit 503 calculates the energy Energy2 of the first excited state State2, which has the next lowest energy after the ground state State1. The second optimization calculation unit 503 repeats the first energy calculation, which calculates the first excited state State2 based on the value of the first parameter P2, by quantum chemical calculation, while changing the value of the first parameter P2 that represents the first excited state State2.

[0128] The second parameter calculation unit 701 sets an initial value for the first parameter P2. The second state calculation unit 702 calculates the first excited state State2 based on the value of the first parameter P2. The second state calculation unit 702 generates candidates representing each pair of mutually orthogonal states based on the ground state State1 and the calculated first excited state State2.

[0129] The second state calculation unit 702, for example, fixes the ground state State1 and generates candidate 1 representing a pair of the ground state State1 with the first excited state State2' obtained by subtracting the projection component on the ground state State1 from the first excited state State2. The second state calculation unit 702, for example, fixes the first excited state State2 and generates candidate 2 representing a pair of the ground state State1' obtained by subtracting the projection component on the first excited state State2 from the ground state State1 and the first excited state State2.

[0130] The second energy calculation unit 703 calculates the pairs of energy Energy1 and Energy2 for each of the generated candidates, for each of the states State1 and State2. For example, the second energy calculation unit 703 calculates the pair of Energy1 of the ground state State1 and Energy2' of the first excited state State2' for candidate 1. For example, the second energy calculation unit 703 calculates the pair of Energy1' of the ground state State1' and Energy2 of the first excited state State2 for candidate 2.

[0131] The second ranking calculation unit 704 sets a ranking for each candidate energy pair, Energy1, Energy2, such that in the first coordinate system, the closer the point corresponding to the energy pair is to the origin, the higher its ranking. Based on the set ranking, the second ranking calculation unit 704 updates each state, State1, State2, with one of the candidates.

[0132] The second determination unit 705 determines whether the number of iterations of the first energy calculation has exceeded the upper limit 1 corresponding to the first excited state State2. For example, if the number of iterations of the first energy calculation has not exceeded the upper limit 1, the second determination unit 705 controls each functional unit from the second parameter calculation unit 701 to the second rank calculation unit 704 to execute the first energy calculation again. If the number of iterations of the first energy calculation has exceeded the upper limit 1, the second determination unit 705 terminates the iteration of the first energy calculation.

[0133] The second parameter calculation unit 701 changes the value of the first parameter P2 in the second and subsequent first energy calculations. The second parameter calculation unit 701 changes the value of the first parameter P2 so that the ranking of each updated energy pair, Energy1, Energy2, of each state, State1, State2 is higher in the first coordinate system. As a result, the second optimization calculation unit 503 can accurately calculate the first excited state, State2, while satisfying the constraint that each state, State1, State2, is orthogonal. The second optimization calculation unit 503 can improve the accuracy of the ground state, State1, when calculating the first excited state, State2.

[0134] Here, the second optimization calculation unit 503 calculates the excited state State that was calculated immediately before. x-1 The next lowest energy excited state to be calculated (State) x Energy x The specific processing steps for calculating the State will be explained below. The second optimization calculation unit 503 calculates the excited state State. x The second parameter P for expressing x By changing the value of the second parameter P, quantum chemical calculations were performed. x Based on the value, the excited state to be calculated is State x The second energy calculation to obtain the result is repeated.

[0135] The second parameter calculation unit 701 calculates the second parameter P xThe value of is set to an initial value. The second state calculation unit 702 calculates the second parameter P x Based on the value, the excited state to be calculated is State x The second state calculation unit 702 calculates the excited state from the ground state State1. x-1 up to and the calculated excited state of the target. x Each state State1~State x Based on this, each of the mutually orthogonal states State1~State x The second state calculation unit 702 generates candidates that represent the set. k For the state, k Fix one state and arrange the other states so that they are orthogonal to each other. j One or more candidates are generated by subtracting the projection component for at least one state from (j≠k).

[0136] The second energy calculation unit 703 calculates each of the states State1 to State for each of the generated candidates. x Energy 1 ~ Energy x The second rank calculation unit 704 calculates the set of Energy1 to Energy in the second coordinate system. x The closer a point is to the origin, the higher its rank. For each candidate, Energy1~Energy x The second rank calculation unit 704 sets the rank for each state State1 to State x Update it with one of the candidates.

[0137] The second determination unit 705 determines that the number of iterations of the second energy calculation corresponds to the excited state State being calculated. xThe second determination unit 705 determines whether the corresponding upper limit x has been exceeded. For example, if the number of repetitions of the second energy calculation has not exceeded the upper limit x, the second determination unit 705 controls each functional unit from the second parameter calculation unit 701 to the second rank calculation unit 704 to execute the second energy calculation again. If the number of repetitions of the second energy calculation has exceeded the upper limit x, the second determination unit 705 terminates the repetition of the second energy calculation.

[0138] The second parameter calculation unit 701 calculates the second parameter P in the second energy calculation from the second time onward. x The value of is changed. The second parameter calculation unit 701 calculates each of the updated states State1~State in the second coordinate system. x Energy 1 ~ Energy x The second parameter P is set so that the ranking for the group is higher. x The value of Energy1~Energy is changed. The second parameter calculation unit 701 changes the value of Energy1~Energy in the next second energy calculation, for example. x A parameter P that increases the ranking for the group. x The value is searched for within a predetermined range. The range is determined, for example, from the parameter range 402 included in the energy calculation setting information 400.

[0139] Specifically, the second parameter calculation unit 701, during the search, uses each candidate generated by the second state calculation unit 702 and the energy Energy1~Energy calculated by the second energy calculation unit 703. x Each set may be referenced. This allows the second optimization calculation unit 503 to perform calculations for each state from State1 to State x The excited state to be calculated satisfies the constraint that the two states are orthogonal. x This can be calculated with high accuracy. The second optimization calculation unit 503 calculates the excited state State. x When calculating, from the ground state State1 to the excited state State x-1 This allows for an improvement in accuracy.

[0140] Returning to the explanation of Figure 5, the output unit 504 outputs the processing result of at least one of the functional units. The output format is, for example, display on a screen, print to a printer, transmit to an external device via the network I / F 303, or store in a storage area such as the memory 302 or storage medium 305. This allows the output unit 504 to notify the user of the processing result of at least one of the functional units, thereby improving the usability of the excitation energy calculation device 201.

[0141] The output unit 504 outputs, for example, each state (State1~State) that was last updated by the second optimization calculation unit 503 after repeating a specific energy calculation in the second optimization calculation unit 503. x Energy 1 ~ Energy x The output unit 504 outputs the following states (State1~State) that were last updated by the second optimization calculation unit 503, for example, after the second optimization calculation unit 503 has repeated a specific energy calculation. x Energy 1 ~ Energy x This may be sent to another computer. As a result, the output unit 504 will output each state from State1 to State x Energy 1 ~ Energy x This can be made available externally.

[0142] The output unit 504 outputs, for example, each state State1 to State x And each state State1~State x Energy 1 ~ Energy x The corresponding values ​​may be output for the user to refer to. The output unit 504 may output, for example, each state from State1 to State x And each state State1~State x Energy 1 ~ Energy x The data may be associated with each other and sent to another computer. As a result, the output unit 504 will send each state from State1 to State x Energy 1 ~ Energy xThis can be made available externally.

[0143] Furthermore, the output unit 504 outputs each state from State1 to State x When outputting each state, State1~State x If the scale is too large, you can output only the row number, column number, and status data for the non-zero portion.

[0144] Furthermore, the functional units of the excitation energy calculation device 201 may be implemented by, for example, multiple computers within the information processing system 200. These multiple computers may include, for example, the excitation energy calculation device 201 and a client device 202. In this case, communication between the functional units of different computers may be performed, for example, by sending and receiving data between the functional units via a network 210.

[0145] (Example of operation of the excitation energy calculator 201 1) Next, using Figures 8 to 13, we will explain Operation Example 1 of the excitation energy calculation device 201. In Operation Example 1, we assume that Ns = 2. First, using Figure 8, we will explain the contents of the first calculation result table 800. Specifically, the first calculation result table 800 stores the calculation results of specific energy calculations that the excitation energy calculation device 201 repeatedly performs when calculating the ground state.

[0146] Figure 8 is an explanatory diagram showing an example of the contents of the first calculation result table 800. In Figure 8, the first calculation result table 800 has fields for parameter, state 1, and energy 1. The first calculation result table 800 stores the calculation result as record 800-a by setting information in each field. a is an arbitrary integer.

[0147] The parameter fields contain the values ​​p1, p2, ..., p of the parameter P1 that represent the ground state. NpThe following is set. Np is the number of values ​​that make up the parameter P1. The State 1 field is set to the ground state State1 of the matter. The Energy 1 field is set to the energy Energy1 of the ground state State1 of the matter.

[0148] The excitation energy calculation device 201 calculates the ground state State1 and the energy Energy1 of the ground state State1 by repeatedly performing specific energy calculations using the first calculation result table 800. Specifically, the first parameter calculation unit 601 calculates the values ​​of the parameters p1, p2, ..., p for representing the ground state in the first specific energy calculation. Np Initial values ​​are set and saved in the first calculation result table 800. These initial values ​​may, for example, be randomly selected.

[0149] Specifically, the first state calculation unit 602 calculates the ground state State1 based on the value of parameter P1 by quantum chemical calculation in the first specific energy calculation and stores it in the first calculation result table 800. Specifically, the first energy calculation unit 603 calculates the energy Energy1 of the calculated ground state State1 in the first specific energy calculation and stores it in the first calculation result table 800.

[0150] Specifically, the first determination unit 604 determines whether the number of repetitions of a specific energy calculation exceeds the upper limit 1 corresponding to the ground state State 1. Specifically, if the number of repetitions of a specific energy calculation does not exceed the upper limit 1, the first determination unit 604 controls each functional unit from the first parameter calculation unit 601 to the first energy calculation unit 603 to execute the specific energy calculation again. Specifically, if the number of repetitions of a specific energy calculation exceeds the upper limit 1, the first determination unit 604 terminates the repetition of the specific energy calculation.

[0151] Specifically, the first parameter calculation unit 601 changes the value of parameter P1 in the second and subsequent energy calculations so that the energy Energy1 of the ground state State1 is lower, and saves it in the first calculation result table 800. Specifically, the first state calculation unit 602 calculates the ground state State1 based on the value of parameter P1 by quantum chemical calculation in the second and subsequent energy calculations, and saves it in the first calculation result table 800. Specifically, the first energy calculation unit 603 calculates the energy Energy1 of the calculated ground state State1 in the second and subsequent energy calculations, and saves it in the first calculation result table 800.

[0152] The excitation energy calculation device 201 repeatedly performs a specific energy calculation to determine the ground state State1, and then calculates the energy Energy1 of the ground state State1.

[0153] Next, the contents of the second calculation result table 900 will be explained using Figure 9. Specifically, the second calculation result table 900 stores the calculation results of specific energy calculations that the excitation energy calculation device 201 repeatedly performs when calculating the ground state.

[0154] Figure 9 is an explanatory diagram showing an example of the contents of the second calculation result table 900. In Figure 9, the second calculation result table 900 has fields for parameter, state 1, energy 1, state 2, energy 2, and rank. The calculation result is stored as record 900-b by setting information in each field of the second calculation result table 900, where b is an arbitrary integer.

[0155] The parameter field contains the values ​​of the parameter P2 to represent the first excited state, p1, p2, ..., p Np The following is set. Np is the number of values ​​that make up the parameter P2. The State 1 field is set to the ground state State1 of the matter. The Energy 1 field is set to the energy Energy1 of the ground state State1 of the matter.

[0156] The State 2 field is set to the first excited state, State2. The Energy 2 field is set to the energy of the first excited state, State2, Energy2. The Rank field is set to a rank that orders the magnitude of the evaluation of the pair of the ground state's energy, State1, and the first excited state's energy, State2. For example, a smaller rank value indicates a better evaluation.

[0157] The excitation energy calculation device 201 calculates the first excited state State2 and the energy Energy2 of the first excited state State2 by repeatedly performing specific energy calculations using the second calculation result table 900. Specifically, the second parameter calculation unit 701 calculates the parameter values ​​p1, p2, ..., p for representing the first excited state State2 in the first specific energy calculation. Np Initial values ​​are set and saved in the second calculation result table 900. These initial values ​​may, for example, be randomly selected.

[0158] Specifically, the second state calculation unit 702 calculates the first excited state State2 based on the value of parameter P2 by quantum chemical calculation in the first specific energy calculation. Specifically, the second state calculation unit 702 obtains the ground state State1 by referring to the first calculation result table 800 in the first specific energy calculation. Specifically, the second state calculation unit 702 generates candidates representing each pair of mutually orthogonal states State1, State2 based on the ground state State1 and the calculated first excited state State2. Now, we will move on to the explanation of Figure 10 and describe an example of how the excitation energy calculation device 201 generates candidates.

[0159] Figure 10 is an explanatory diagram illustrating an example of candidate generation. In Figure 10, the ground state State1 corresponds to vector 1001. The first excited state State2 corresponds to vector 1002. As shown in Figure 10, the second state calculation unit 702 specifically fixes the ground state State1 and generates the first excited state State2' represented by vector 1004, which is obtained by subtracting the projection component on the ground state State1 from the first excited state State2. Specifically, the second state calculation unit 702 generates candidate 1, which represents the pair of the first excited state State2' and the ground state State1.

[0160] Furthermore, the second state calculation unit 702, for example, fixes the first excited state State2 and generates a ground state State1' represented by vector 1003, obtained by subtracting the projection component for the first excited state State2 from the ground state State1. The second state calculation unit 702 generates a candidate 2 representing a pair of the ground state State1' and the first excited state State2.

[0161] The second energy calculation unit 703 calculates pairs of energies Energy1 and Energy2 for each of the generated candidates, for each of the states State1 and State2. For example, the second energy calculation unit 703 calculates pair 1 for candidate 1, consisting of Energy1 of the ground state State1 and Energy2' of the first excited state State2'. For example, the second energy calculation unit 703 calculates pair 2 for candidate 2, consisting of Energy1' of the ground state State1' and Energy2 of the first excited state State2.

[0162] The second rank calculation unit 704 sets up a first coordinate system that includes axes representing the energies Energy1 and Energy2 of each state State1 and State2. In the first coordinate system, the second rank calculation unit 704 sets a rank for each candidate energy pair, Energy1 and Energy2, such that the closer the point corresponding to the energy pair is to the origin, the higher its rank. Here, it is assumed that the second rank calculation unit 704 sets rank 1 for candidate 1 and rank 2 for candidate 2, and saves these in the second calculation result table 900. Now, we will move on to the explanation of Figure 11 and describe an example of how the excitation energy calculation device 201 sets the ranks.

[0163] Figure 11 is an explanatory diagram illustrating an example of setting ranks. In the example in Figure 11, each state is State1 to State x Let's explain the case where there are 7 candidates representing the set. 2 ≤ x ≤ Ns. The second rank calculation unit 704 calculates each state from State1 to State x Energy 1 ~ Energy x A coordinate system 1100 is set up that includes the axes representing Energy1 and Energy2. In the example in Figure 11, for convenience, the 2D space within coordinate system 1100 that includes the axes representing Energy1 and Energy2 is shown. Energy1 to Energy2 in each candidate x The set corresponds to points 1101 to 1107 in coordinate system 1100.

[0164] The second rank calculation unit 704 calculates the energy Energy1 to Energy in coordinate system 1100. x The ranking of the Energy1, Energy2 pair for each candidate is set such that the closer the point corresponding to the pair is to the origin, the higher the ranking. The second ranking calculation unit 704 calculates, for example, the Energy1~Energy2 pair for each candidate in the coordinate system 1100. x Calculate the distance between the point corresponding to the pair and the origin.

[0165] Distance is, for example, energy Energy1~Energy xIt is defined by the number of other points where all of them are low. The distance may be, for example, the Euclidean distance. The second calculation result table 900 may have, for example, a distance field. The distance field may contain the energy Energy1~Energy at each candidate. x The distance between the point corresponding to the pair and the origin is set. The second rank calculation unit 704 may save the calculated distance in the second calculation result table 900.

[0166] In the example in Figure 11, specifically, in coordinate system 1100, from point 1101, the energy Energy1~Energy x The number of other points where all of these are low is 0. Therefore, the second-rank calculation unit 704 sets the distance between point 1101 and the origin to "0". Specifically, in coordinate system 1100, from each of points 1102 to 1104, Energy1 to Energy x The number of other points that are all low is 1. Therefore, the second rank calculation unit 704 sets the distance between each of points 1102 to 1104 and the origin to "1".

[0167] Furthermore, specifically, in coordinate system 1100, from point 1105, Energy1~Energy x The number of other points where all of the values ​​are low is 2. Therefore, the second-rank calculation unit 704 sets the distance between point 1105 and the origin to "2". Specifically, in coordinate system 1100, from points 1106 and 1107, the energy Energy1~Energy x The number of other points where all of the values ​​are low is 3. Therefore, the second rank calculation unit 704 sets the distance between points 1106 and 1107 and the origin to "3". The second rank calculation unit 704 calculates the energy values ​​for each candidate, such that the smaller the set distance, the higher the rank. x Set the rankings for each group.

[0168] Here, for example, there may be multiple points that are the same distance from the origin. In this case, the second-rank calculation unit 704 calculates the energy Energy1~Energy corresponding to each of the multiple points that are the same distance from the origin. x Each of these sets is assigned a different rank. Specifically, the second rank calculation unit 704 calculates the energy Energy1 to Energy corresponding to each of the multiple points. x Until you have finished assigning different rankings to each of the groups, Energy1~Energy x The second rank calculation unit 704 selects the energy values ​​in descending order. Specifically, the selected Energy i The lower the value, the higher the rank, and the corresponding energy Energy1~Energy for each of the multiple points that are the same distance from the origin. x Each of these sets is assigned a different rank. The second rank calculation unit 704 then calculates the energy Energy1 to Energy for each of the multiple points that are the same distance from the origin. x You may assign the same rank to each of these groups.

[0169] In the example in Figure 11, the second-rank calculation unit 704 calculates the energy Energy1~Energy corresponding to point 1101. x For this set, rank "1" is assigned. The second rank calculation unit 704 calculates the energy Energy1~Energy corresponding to point 1102 x For this set, rank "2" is assigned. The second rank calculation unit 704 calculates the energy Energy1~Energy corresponding to point 1103 x For this group, we assign a rank of "3".

[0170] The second rank calculation unit 704 calculates the energy Energy1~Energy corresponding to point 1104 x A rank of "4" is assigned to this set. The second rank calculation unit 704 calculates the energy Energy1~Energy corresponding to point 1105 x A rank of "5" is assigned to the set. The second rank calculation unit 704 calculates the energy Energy1~Energy corresponding to point 1106 xFor this set, rank "6" is assigned. The second rank calculation unit 704 calculates the energy Energy1~Energy corresponding to point 1107 x For this set, we assign rank "7". Now, we will move on to the explanation of Figure 12 and describe the contents of the second calculation result table 900 after the excitation energy calculation device 201 has saved various information.

[0171] Figure 12 is an explanatory diagram showing an example of the contents of the second calculation result table 900 after saving various information. As shown in Figure 12, the second calculation result table 900 stores a pair of ground state State1 and first excited state State2' which is candidate 1. The second calculation result table 900 stores pair 1 of Energy1 of ground state State1 and Energy2' of first excited state State2' for candidate 1. The second calculation result table 900 stores rank 0 for pair 1.

[0172] The second calculation result table 900 stores the pair of ground state State1' and first excited state State2, which is candidate 2. The second calculation result table 900 stores pair 2 of Energy1' of ground state State1' and Energy2 of first excited state State2 in candidate 2. The second calculation result table 900 stores rank 1 for pair 2.

[0173] In Figure 12, the second rank calculation unit 704 refers to the second calculation result table 900 and updates each state State1 and State2 with candidate 1, which has the highest rank, based on the set rank, and saves it in the second calculation result table 900. The second determination unit 705 determines whether the number of iterations of a specific energy calculation has exceeded the upper limit 2 corresponding to the first excited state State2.

[0174] The second determination unit 705 controls each functional unit, from the second parameter calculation unit 701 to the second rank calculation unit 704, to execute the specific energy calculation again if, for example, the number of repetitions of the specific energy calculation does not exceed the upper limit of 2. The second determination unit 705 terminates the repetition of the specific energy calculation if the number of repetitions of the specific energy calculation exceeds the upper limit of 2.

[0175] The second parameter calculation unit 701 changes the value of parameter P2 in a specific energy calculation from the second time onward. The second parameter calculation unit 701 changes the value of parameter P2 so that the ranking of each updated state State1, State2 energy pair Energy1, Energy2 is higher in the first coordinate system.

[0176] The second parameter calculation unit 701 searches within a preset range for a parameter P2 value that will have a higher ranking for each pair of energy values ​​(Energy1, Energy2) of states (State1, State2) calculated in the next specific energy calculation. The range is determined from the parameter range 402 included in the energy calculation setting information 400. Specifically, the second parameter calculation unit 701 may refer to pair 1, rank 1 for pair 1, pair 2, and rank 2 for pair 2 during the search.

[0177] The search is performed using an optimization algorithm. Any existing technique may be used for the optimization algorithm. Examples of optimization algorithms include the Nelder-Mead method, Powell's conjugate direction method, and the BFGS (Broyden-Fletcher-Goldfarb-Shanno algorithm). Other examples of optimization algorithms include the SLSQP (Sequenitial Least Quadratic Programming) method, simulated annealing, genetic algorithms, differential evolution algorithms, and particle swarm optimization methods.

[0178] The excitation energy calculation device 201 repeatedly performs a specific energy calculation to calculate the first excited state State2 and the energy Energy2 of the first excited state State2. At this time, the excitation energy calculation device 201 updates the ground state State1 and updates the energy Energy1 of the ground state State1.

[0179] As a result, the second optimization calculation unit 503 can accurately calculate the first excited state State2 while satisfying the constraint that each state State1 and State2 are orthogonal. When calculating the first excited state State2, the second optimization calculation unit 503 can improve the accuracy of the ground state State1. Next, we will move on to the explanation of Figure 13 and describe an example in which the excitation energy calculation device 201 outputs the calculation results.

[0180] Figure 13 is an explanatory diagram showing an example of outputting calculation results. In Figure 13, the output unit 504 generates an output result table 1300 that associates each state State1 and State2, which were last updated by the second optimization calculation unit 503, with the energies Energy1 and Energy2 of each state State1 and State2. The output unit 504 outputs the generated output result table 1300 so that the user can refer to it.

[0181] The output result table 1300 shows the values ​​of parameter P2: p1, p2, ..., p Np It has two states, State1 and State2, and two energies, Energy1 and Energy2, for states State1 and State2. In Figure 13, "State 1" corresponds to State1. In Figure 13, "State 2" corresponds to State2. In Figure 13, "Energy 1" corresponds to Energy1. In Figure 13, "Energy 2" corresponds to Energy2.

[0182] In the example of FIG. 13, only some of the values in the output result table 1300 are specifically shown. For example, the value p1 of parameter P2 is "-1.23". The value p2 of parameter P2 is "2.34". Also, the state 2 (state State2) is "(1.0 + 0.0i, 0.0 + 1.0i, -1.0 + 0.0i, 0.0 - 1.0i,...)". Also, the energy 2 (energy Energy2) is "-123.456".

[0183] According to the output result table 1300, for example, an analyst can know not only the energy of the ground state (state 1) but also the energy of the first excited state (state 2) for the target substance. Thereby, the analyst can analyze properties such as whether the substance reacts or whether the reaction of the substance proceeds easily.

[0184] In operation example 1, the case where the excitation energy calculation device 201 calculates the ground state State1 and the energy Energy1 was described, but it is not limited to this. For example, in operation example 1, the excitation energy calculation device 201 may receive the setting of the initial values of the ground state State1 and the energy Energy1. In this case, the excitation energy calculation device 201 may not calculate the ground state State1 and the energy Energy1.

[0185] (Another operation example 2 of the excitation energy calculation device 201) Next, another operation example 2 of the excitation energy calculation device 201 will be described. In operation example 2, it is assumed that Ns = 3. In operation example 2, similar to operation example 1, it is assumed that the excitation energy calculation device 201 calculates the energy Energy2 of the first excited state State2. Also, it is assumed that the excitation energy calculation device 201 updates the ground state State1 and updates the energy Energy1 of the ground state State1. The excitation energy calculation device 201 stores a third calculation result table similar to the second calculation result table.

[0186] The excitation energy calculation device 201 calculates the second excited state State3 and the energy Energy3 of the second excited state State3 by repeatedly performing specific energy calculations using the third calculation result table, similar to the operation example 1. The second parameter calculation unit 701 performs the same processing as in the operation example 1. The second state calculation unit 702 performs the same processing as in the operation example 1. For example, the second state calculation unit 702 generates candidates representing mutually orthogonal pairs of states State1 to State3 based on each state State1 to State3.

[0187] Specifically, the second state calculation unit 702 fixes the ground state State1 and generates a first excited state State2(1) by subtracting the projection component on the ground state State1 from the first excited state State2. Specifically, the second state calculation unit 702 fixes the ground state State1 and generates a second excited state State3(1) by subtracting the projection components on the ground state State1 and the first excited state State2(1) from the second excited state State3. Specifically, the second state calculation unit 702 generates candidate 1 representing a set of ground state State1, first excited state State2(1), and second excited state State3(1).

[0188] Specifically, the second state calculation unit 702 fixes the ground state State1 and generates a second excited state State3(2) by subtracting the projection component on the ground state State1 from the second excited state State3. Specifically, the second state calculation unit 702 fixes the ground state State1 and generates a first excited state State2(2) by subtracting the projection components on the ground state State1 and the second excited state State3(2) from the first excited state State2. Specifically, the second state calculation unit 702 generates candidate 2 representing a set of ground state State1, first excited state State2(2), and second excited state State3(2).

[0189] Specifically, the second state calculation unit 702 fixes the first excited state State2 and generates a ground state State1(3) by subtracting the projection component for the first excited state State2 from the ground state State1. Specifically, the second state calculation unit 702 fixes the first excited state State2 and generates a second excited state State3(3) by subtracting the ground state State1(3) and the projection component for the first excited state State2 from the second excited state State3. Specifically, the second state calculation unit 702 generates a candidate 3 representing the set of ground state State1(3), first excited state State2, and second excited state State3(3).

[0190] Specifically, the second state calculation unit 702 fixes the first excited state State2 and generates a second excited state State3(4) by subtracting the projection component of the second excited state State3 to the first excited state State2. Specifically, the second state calculation unit 702 fixes the first excited state State2 and generates a ground state State1(4) by subtracting the projection components of the second excited state State3(4) and the first excited state State2 to the ground state State1. Specifically, the second state calculation unit 702 generates candidate 4 representing the ground state State1(4) and the set of the first excited state State2 and the second excited state State3(4).

[0191] Specifically, the second state calculation unit 702 fixes the second excited state State3 and generates the ground state State1(5) by subtracting the projection component for the second excited state State3 from the ground state State1. Specifically, the second state calculation unit 702 fixes the second excited state State3 and generates the first excited state State2(5) by subtracting the projection components for the ground state State1(5) and the second excited state State3 from the first excited state State2. Specifically, the second state calculation unit 702 generates candidate 5 representing the set of ground state State1(5), first excited state State2(5), and second excited state State3.

[0192] Specifically, the second state calculation unit 702 fixes the second excited state State3 and generates the first excited state State2(6) by subtracting the projection component for the second excited state State3 from the first excited state State2. Specifically, the second state calculation unit 702 fixes the second excited state State3 and generates the ground state State1(6) by subtracting the projection components for the first excited state State2(6) and the second excited state State3 from the ground state State1. Specifically, the second state calculation unit 702 generates candidate 4 representing the set of ground state State1(6), the first excited state State2(6), and the second excited state State3.

[0193] The second energy calculation unit 703 performs the same processing as in Operation Example 1. The second rank calculation unit 704 performs the same processing as in Operation Example 1. The second determination unit 705 performs the same processing as in Operation Example 1. As a result, the second optimization calculation unit 503 can accurately calculate the second excited state State3 so as to satisfy the constraint that each state State1 to State3 is orthogonal. When calculating the second excited state State3, the second optimization calculation unit 503 can improve the accuracy of the ground state State1 and the first excited state State2.

[0194] The excitation energy calculation device 201, even when Ns ≥ 4, operates in the same manner as in Operation Example 2, with respect to the excited state of the Ns. Ns Energy Ns It is possible to calculate up to that point.

[0195] In Operation Example 2, we described a case where the excitation energy calculation device 201 refers to the ground state State1, energy Energy1, first excited state State2, and energy Energy2, which have been calculated or updated in the same manner as in Operation Example 1, but the case is not limited to this.

[0196] For example, in Operation Example 2, the excitation energy calculation device 201 may accept the setting of initial values ​​for the ground state State1, energy Energy1, the first excited state State2, and energy Energy2. In this case, the excitation energy calculation device 201 does not need to calculate or update the ground state State1, energy Energy1, the first excited state State2, and energy Energy2, as in Operation Example 1.

[0197] The excitation energy calculator 201 similarly calculates the excited state of state Ns-1 from the ground state State1 when Ns≧4. Ns-1 up to, Energy1 to Energy Ns-1 It may be possible to accept initial value settings up to a certain point.

[0198] As shown in Operation Example 1 and Operation Example 2, the excitation energy calculation device 201 calculates each state from State1 to State Ns The excited state of the Ns satisfies the constraint that they are orthogonal. Ns This can be calculated with high accuracy. In this case, the excitation energy calculation device 201 calculates the excited state of the Ns. Ns When calculating each state State1~State Ns-1 This can improve accuracy.

[0199] For example, in conventional methods, unless the parameter relating to the degree of overlap between states included in the objective function is appropriately selected, the Ns excited state State Ns There is a problem in that it is not possible to calculate this with high accuracy. Conventional methods include, for example, Variational Quantum Computation of Excited States. In contrast, the excitation energy calculation device 201 does not use parameters related to the degree of overlap between states included in the objective function, thereby reducing the workload on the analyst, and the excited state of the Ns Ns It can be calculated with high accuracy.

[0200] Furthermore, for example, in conventional methods, each state State1~State Ns Each state from State1 to State1 satisfies the constraint that they are orthogonal to each other. Ns There is a problem in that it is sometimes not possible to calculate it. In contrast, the excitation energy calculation device 201 calculates each state State1~State Ns The constraint that they are mutually orthogonal can be satisfied.

[0201] Furthermore, in conventional methods, for example, when analyzing multiple excited states in order from the lowest energy, if the excited state of the preceding stage cannot be calculated accurately, the excited state of the subsequent stage cannot be calculated accurately. In contrast, the excitation energy calculation device 201 calculates the xth excited state of the subsequent stage. Nx When calculating, each state up to the previous stage, State1~State Nx-1 This allows for improved accuracy. For this reason, the excitation energy calculation device 201 calculates each state from State1 to State Ns The entirety can be calculated with high accuracy.

[0202] (Overall processing procedure) Next, using Figure 14, an example of the overall processing procedure performed by the excitation energy calculation device 201 will be described. The overall processing is realized, for example, by the CPU 301 shown in Figure 3, storage areas such as memory 302 and storage medium 305, and network I / F 303.

[0203] Figure 14 is a flowchart showing an example of the overall processing procedure. In Figure 14, the excitation energy calculation device 201 determines whether or not it has received a processing request from the client device 202 (step S1401). If the processing request has not been received (step S1401: No), the excitation energy calculation device 201 returns to the process in step S1401. On the other hand, if the processing request has been received (step S1401: Yes), the excitation energy calculation device 201 proceeds to the process in step S1402.

[0204] In step S1402, the excitation energy calculation device 201 sets i = 1 (step S1402). Based on the received processing request, the excitation energy calculation device 201 acquires the number of states Ns (step S1403). Next, the excitation energy calculation device 201 proceeds to the process of step S1404.

[0205] In step S1404, the excitation energy calculation device 201 executes the i-th energy calculation process, calculates the i-th state S i and calculates the energy E i of the i-th state S i (step S1404).

[0206] The excitation energy calculation device 201 determines whether it has executed up to the Ns-th energy calculation process (step S1405). Here, if it has not executed up to the Ns-th energy calculation process (step S1405: No), the excitation energy calculation device 201 increments i (step S1406) and returns to the process of step S1404. On the other hand, if it has executed up to the Ns-th energy calculation process (step S1405: Yes), the excitation energy calculation device 201 ends the overall process.

[0207] (First energy calculation process procedure) Next, an example of the first energy calculation process procedure executed by the excitation energy calculation device 201 will be described using FIG. 15. The first energy calculation process is realized, for example, by the CPU 301 shown in FIG. 3, a storage area such as the memory 302 and the storage medium 305, and the network I / F 303.

[0208] Figure 15 is a flowchart illustrating an example of the first energy calculation process. In Figure 15, the excitation energy calculation device 201 obtains upper and lower limits for the parameter P1 that represents the ground state S1 (step S1501). The excitation energy calculation device 201 obtains an upper limit of 1 for the number of iterations (step S1502). The excitation energy calculation device 201 then proceeds to the process in step S1503.

[0209] In step S1503, the excitation energy calculation device 201 updates parameter P1 so that the energy E1 of the ground state S1 is lower (step S1503). The excitation energy calculation device 201 calculates the ground state S1 based on parameter P1 (step S1504). The excitation energy calculation device 201 calculates the energy E1 of the ground state S1 based on the calculated ground state S1 (step S1505).

[0210] The excitation energy calculation device 201 determines whether the number of iterations has exceeded the upper limit of 1 (step S1506). If the number of iterations has not exceeded the upper limit of 1 (step S1506: No), the excitation energy calculation device 201 returns to the process in step S1503. On the other hand, if the number of iterations has exceeded the upper limit of 1 (step S1506: Yes), the excitation energy calculation device 201 proceeds to the process in step S1507.

[0211] In step S1507, the excitation energy calculation device 201 outputs the last calculated ground state S1 and the last calculated energy E1 of the ground state S1 (step S1507). The excitation energy calculation device 201 may also output the parameter P1, the last calculated ground state S1, and the last calculated energy E1 of the ground state S1. The excitation energy calculation device 201 completes the first energy calculation process. As a result, the excitation energy calculation device 201 can calculate the ground state S1 and the energy E1 of the ground state S1.

[0212] (Second energy calculation processing step) Next, an example of the second energy calculation processing procedure performed by the excitation energy calculation device 201 will be described using Figures 16 and 17. The second energy calculation processing is implemented, for example, by the CPU 301 shown in Figure 3, a storage area such as memory 302 and storage medium 305, and a network I / F 303.

[0213] Figures 16 and 17 are flowcharts illustrating an example of the second energy calculation process. In Figure 16, the excitation energy calculation device 201 obtains the ground state S1 and the energy E1 of the ground state S1 (step S1601).

[0214] The excitation energy calculation device 201 obtains upper and lower limits for the parameter P2 that represents the first excited state S2 (step S1602). The excitation energy calculation device 201 obtains an upper limit of 2 for the number of iterations (step S1603). The excitation energy calculation device 201 proceeds to the process in step S1604.

[0215] In step S1604, the excitation energy calculation device 201 updates parameter P2 so that the rank of the set of energies E2 for each state up to the first excited state S2 becomes smaller (step S1604). Based on parameter P2, the excitation energy calculation device 201 calculates the first excited state S2 (step S1605). Based on the calculated first excited state S2, the excitation energy calculation device 201 calculates the energy E2 of the first excited state S2 (step S1606).

[0216] The excitation energy calculation device 201 calculates another first excited state S2' normalized to be orthogonal to the ground state S1 based on the first excited state S2 (step S1607). The excitation energy calculation device 201 calculates another ground state S1' normalized to be orthogonal to the first excited state S2 based on the ground state S1 (step S1608). The excitation energy calculation device 201 calculates the energy E2' of the calculated other first excited state S2' (step S1609). The excitation energy calculation device 201 calculates the energy E1' of the calculated other ground state S1' (step S1610).

[0217] The excitation energy calculation device 201 sets a ranking for pair 1, which consists of the energy E1 of the ground state S1 and the normalized energy E2' of another first excited state S2' (step S1611). The excitation energy calculation device 201 sets a ranking for pair 2, which consists of the energy E1' of another normalized ground state S1' and the energy E2 of the first excited state S2 (step S1612). The excitation energy calculation device 201 then proceeds to step S1701 in Figure 17.

[0218] In Figure 17, if the rank for set 1 is less than or equal to the rank for set 2, the excitation energy calculation device 201 updates the first excited state S2 with another normalized first excited state S2' (step S1701). If the rank for set 1 is greater than the rank for set 2, the excitation energy calculation device 201 updates the ground state S1 with another normalized ground state S1' (step S1702).

[0219] The excitation energy calculation device 201 determines whether the number of iterations has exceeded the upper limit of 2 (step S1703). If the number of iterations has not exceeded the upper limit of 2 (step S1703: No), the excitation energy calculation device 201 returns to the process in step S1604 in Figure 16. On the other hand, if the number of iterations has exceeded the upper limit of 2 (step S1703: Yes), the excitation energy calculation device 201 proceeds to the process in step S1704.

[0220] In step S1704, the excitation energy calculation device 201 outputs the last calculated ground state S1, the energy E1 of the ground state S1, the first excited state S2, and the energy E2 of the first excited state S2 (step S1704). The excitation energy calculation device 201 may also output parameter P1, the ground state S1, the energy E1 of the ground state S1, parameter P2, the first excited state S2, and the energy E2 of the first excited state S2. The excitation energy calculation device 201 completes the second energy calculation process. As a result, the excitation energy calculation device 201 can calculate the first excited state S2 and the energy E2 of the first excited state S2.

[0221] (The i-th energy calculation process) Next, using Figure 18, an example of the i-th energy calculation process performed by the excitation energy calculation device 201 will be described. The i-th energy calculation process is implemented, for example, by the CPU 301 shown in Figure 3, a storage area such as memory 302 and storage medium 305, and a network I / F 303.

[0222] Figure 18 is a flowchart showing an example of the i-th energy calculation process. In Figure 18, the excitation energy calculation device 201 processes from the first state S1 to the (i-1)th state S i-1 The system obtains each state up to and the energy of each state. The excitation energy calculator 201 obtains the first state S1 to the (i-1)th state S i-1 Each state up to and from the energy E1 of the first state S1 to the (i-1)th state S i-1 Energy E i-1 Obtain each energy up to (step S1801).

[0223] The excitation energy calculator 201 calculates the i-th state S i Parameter P to express iThe upper and lower limits are obtained (step S1802). The excitation energy calculation device 201 obtains the upper limit i of the number of iterations (step S1803). The excitation energy calculation device 201 proceeds to the process in step S1804.

[0224] In step S1804, the excitation energy calculator 201 calculates the energy of the i-th state S from the energy E1 of the first state S1. i Energy E i The parameter P is chosen so that the ranking of each energy set up to is improved. i Update (step S1804).

[0225] The excitation energy calculation device 201 calculates the parameter P i Based on this, the i-th state S i The excitation energy calculator 201 calculates the i-th state S. i Based on this, the i-th state S i Energy E i The excitation energy calculation device 201 calculates the value (step S1806). For each state, the excitation energy calculation device 201 fixes that state and corrects the other states so that the states are orthogonal to each other, thereby identifying candidate pairs of mutually orthogonal states (step S1807).

[0226] The excitation energy calculation device 201 identifies the energy set for each state in each of the identified candidates (step S1808). The excitation energy calculation device 201 assigns a ranking to the energy set for each state in each of the identified candidates (step S1809). The excitation energy calculation device 201 updates each state with the candidate that has the highest ranking for the energy set for each state (step S1810).

[0227] The excitation energy calculation device 201 determines whether the number of iterations has exceeded the upper limit i (step S1811). If the number of iterations has not exceeded the upper limit i (step S1811: No), the excitation energy calculation device 201 returns to the process in step S1804. On the other hand, if the number of iterations has exceeded the upper limit i (step S1811: Yes), the excitation energy calculation device 201 proceeds to the process in step S1812.

[0228] In step S1812, the excitation energy calculation device 201 outputs the last updated state and the energy of each last updated state (step S1812). The excitation energy calculation device 201 may also output each parameter, the last updated state, and the energy of each last updated state. The excitation energy calculation device 201 completes the i-th energy calculation process. As a result, the excitation energy calculation device 201 completes the i-th state S i And the i-th state S i Energy E i It is possible to calculate this.

[0229] As explained above, the information processing device 100 can calculate the excited state to be calculated based on the parameter values. Based on the calculated excited state to be calculated, the information processing device 100 can generate candidates representing each pair of mutually orthogonal states. The information processing device 100 can calculate the energy pairs for each state in each of the generated candidates. The information processing device 100 can set a rank for each of the calculated energy pairs for each candidate such that, in the coordinate system, the closer the point corresponding to the calculated energy pair for each state is to the origin, the higher its rank. Based on the set rank, the information processing device 100 can update each state with one of the candidates. The information processing device 100 can change the parameter values ​​so that, in the coordinate system, the rank for the updated energy pair for each state is higher. As a result, the information processing device 100 can accurately calculate the excited state to be calculated and accurately calculate the energy of the excited state to be calculated, while satisfying the constraint that each state is orthogonal.

[0230] According to the information processing device 100, the ground state can be obtained by repeatedly performing calculations to calculate the ground state based on the parameter values ​​using quantum chemical calculations, while changing the values ​​of the parameters that represent the ground state. As a result, the information processing device 100 can calculate the ground state with high accuracy and make it available for reference when calculating the energy of the excited state being calculated.

[0231] According to the information processing device 100, based on the value of a first parameter, a first excited state with the next lowest energy after the ground state can be calculated. According to the information processing device 100, based on the ground state and the calculated first excited state, candidate pairs of mutually orthogonal states can be generated. According to the information processing device 100, a set of energy values ​​for each state can be calculated for each of the generated candidates. According to the information processing device 100, a ranking can be set for each of the candidates for the calculated set of energy values, such that in the first coordinate system, the closer the point corresponding to the calculated set of energy values ​​for each state is to the origin, the higher its ranking. According to the information processing device 100, each state can be updated with one of the candidates based on the set ranking. According to the information processing device 100, the value of the first parameter can be changed in the first coordinate system so that the ranking of the updated set of energy values ​​is higher. As a result, the information processing device 100 can accurately calculate the first excited state with the next lowest energy after the ground state, and can accurately calculate the energy of the first excited state.

[0232] According to the information processing device 100, based on the value of the second parameter, it is possible to calculate the next most energetic excited state to be calculated after the most recently calculated excited state. According to the information processing device 100, based on the ground state and the calculated excited states to be calculated, candidate pairs of mutually orthogonal states can be generated. According to the information processing device 100, the energy pairs of each state in each of the generated candidates can be calculated. According to the information processing device 100, in the second coordinate system, the closer the point corresponding to the energy pair of each calculated state is to the origin, the higher the rank can be set for each candidate. According to the information processing device 100, each state can be updated with one of the candidates based on the set rank. According to the information processing device 100, in the second coordinate system, the value of the second parameter can be changed so that the rank of the updated energy pair of each state is higher. As a result, the information processing device 100 can accurately calculate the excited state to be calculated and accurately calculate the energy of the excited state to be calculated.

[0233] According to the information processing device 100, after repeating a specific calculation, it can output the energy of each state that was last updated. This allows the information processing device 100 to make the energy of each state available externally.

[0234] According to the information processing device 100, in a coordinate system, if there are other sets of energy for each calculated state that are at the same distance from the origin, and the energy of the ground state is lower than that of the other sets, a higher rank can be assigned to that set. According to the information processing device 100, in a coordinate system, if there are other sets of energy for each calculated state that are at the same distance from the origin, and the energy of the ground state is higher than that of the other sets, a lower rank can be assigned to that set. This allows the information processing device 100 to appropriately evaluate each set of energy for each state.

[0235] According to the information processing device 100, each state can be updated with one of the candidates that has the highest set rank. This allows the information processing device 100 to update each state appropriately.

[0236] According to the information processing device 100, the parameter values ​​can be changed by using an optimization algorithm to search within a preset range for parameter values ​​that will give each updated state a higher ranking for the next set of energy to be calculated. In this way, the information processing device 100 can change the parameter values ​​in a favorable direction.

[0237] The information processing method described in this embodiment can be implemented by executing a pre-prepared program on a computer such as a PC or workstation. The information processing program described in this embodiment is stored on a computer-readable storage medium and executed by being read from the storage medium by the computer. The storage medium can be a hard disk, flexible disk, CD (Compact Disc)-ROM, MO (Magneto Optical Disc), DVD (Digital Versatile Disc), etc. Furthermore, the information processing program described in this embodiment may be distributed via a network such as the Internet.

[0238] With regard to the embodiments described above, the following additional information is disclosed.

[0239] (Note 1) When repeating a specific operation in which quantum chemical calculations are performed to calculate each of the multiple excited states based on the value of the parameter that represents the excited state to be calculated from among the multiple excited states that a substance can energetically take on, Based on the values ​​of the aforementioned parameters, the excited state to be calculated is calculated. Based on the calculated excited state of the substance, for each state that the substance can energetically take place in, from the ground state to the calculated excited state, a candidate representing each pair of mutually orthogonal states is generated by fixing that state and subtracting the projection component from at least one of the other states so that the states are orthogonal to each other. For each of the generated candidates, calculate the set of energies for each state. In a coordinate system including axes representing the energy of each state, the ranking of each candidate is set such that the closer the point corresponding to the calculated set of energy of each state is to the origin, the higher its ranking. Based on the set order, each of the states is updated with one of the candidates. In the coordinate system, the values ​​of the parameters are changed so that the ranking of the updated set of states' energies is higher. An information processing program characterized by having a computer perform the processing.

[0240] (Note 2) The ground state is obtained by repeatedly performing the calculation to determine the ground state based on the value of the parameter, using quantum chemical calculations, while changing the value of the parameter for representing the ground state. The information processing program described in Appendix 1, characterized in that it causes the computer to perform the processing.

[0241] (Note 3) When repeating the first operation to calculate the first excited state based on the value of the first parameter by quantum chemical calculation, while changing the value of the first parameter for representing the first excited state which has the next lowest energy after the ground state, Based on the value of the first parameter, the first excited state is calculated. Based on the ground state and the calculated first excited state, for each state that the substance can energetically take place in between the ground state and the first excited state, the state is fixed, and a projection component from at least one of the other states is subtracted so that the states are orthogonal to each other, thereby generating a candidate representing each pair of mutually orthogonal states. For each of the generated candidates, calculate the set of energies for each state. In a first coordinate system including axes representing the energy of each state, the ranking of each candidate is set such that the closer the point corresponding to the calculated set of energy of each state is to the origin, the higher its ranking. Based on the set order, each of the states is updated with one of the candidates. In the first coordinate system, the value of the first parameter is changed so that the ranking of the updated set of states' energies is higher. An information processing program as described in Appendix 2, characterized in that it causes a computer to perform the processing.

[0242] (Note 4) When repeating the second calculation, which calculates the excited state to be calculated based on the value of the second parameter, by quantum chemical calculation, while changing the value of the second parameter that represents the excited state to be calculated which has the next lowest energy after the excited state calculated immediately before, Based on the value of the second parameter, the excited state to be calculated is calculated. Based on the ground state and the calculated excited state, for each state that the substance can energetically take place in the range from the ground state to the calculated excited state, the state is fixed, and a projection component from at least one of the other states is subtracted so that the states are orthogonal to each other, thereby generating a candidate representing each pair of mutually orthogonal states. For each of the generated candidates, calculate the set of energies for each state. In a second coordinate system including axes representing the energy of each state, the ranking of each candidate is set such that the closer the point corresponding to the calculated set of energy of each state is to the origin, the higher its ranking. Based on the set order, each of the states is updated with one of the candidates. In the second coordinate system, the value of the second parameter is changed so that the ranking of the updated set of states' energies is higher. An information processing program as described in Appendix 3, characterized in that it causes a computer to perform the processing.

[0243] (Note 5) After repeating the specific calculation described above, the energy of each state that was last updated is output. The information processing program described in Appendix 1, characterized in that it causes the computer to perform the processing.

[0244] (Note 6) The process to be set above is: The information processing program according to Appendix 1, characterized in that, in the coordinate system, if there is another set of the calculated energy states that is the same distance from the origin, the energy of the ground state is set to a higher rank than the other set if the energy of the ground state is higher than the other set, and the energy of the ground state is set to a lower rank than the other set if the energy of the ground state is higher than the other set.

[0245] (Note 7) The process to be updated is as follows: The information processing program according to Appendix 1, characterized in that it updates each of the aforementioned states with one of the candidates that has the highest rank set.

[0246] (Note 8) The process to be changed above is: The information processing program according to Appendix 1, characterized in that it uses an optimization algorithm to change the value of the parameter by searching within a preset range for a parameter value that will give a higher ranking to the next set of energy to be calculated for each of the updated states.

[0247] (Note 9) When repeating a specific operation in which quantum chemical calculations are performed to calculate each of the multiple excited states based on the value of the parameter that represents the excited state to be calculated from among the multiple excited states that a substance can energetically take on, Based on the values ​​of the aforementioned parameters, the excited state to be calculated is calculated. Based on the calculated excited state of the substance, for each state that the substance can energetically take place in, from the ground state to the calculated excited state, a candidate representing each pair of mutually orthogonal states is generated by fixing that state and subtracting the projection component from at least one of the other states so that the states are orthogonal to each other. For each of the generated candidates, calculate the set of energies for each state. In a coordinate system including axes representing the energy of each state, the ranking of each candidate is set such that the closer the point corresponding to the calculated set of energy of each state is to the origin, the higher its ranking. Based on the set order, each of the states is updated with one of the candidates. In the coordinate system, the values ​​of the parameters are changed so that the ranking of the updated set of states' energies is higher. An information processing method characterized in that the processing is performed by a computer.

[0248] (Note 10) When repeating a specific operation in which quantum chemical calculations are performed to calculate each of the multiple excited states based on the value of the parameter, while changing the value of the parameter that represents the excited state to be calculated from among the multiple excited states that a substance can energetically take, Based on the values ​​of the aforementioned parameters, the excited state to be calculated is calculated. Based on the calculated excited state of the substance, for each state that the substance can energetically take place in, from the ground state to the calculated excited state, a candidate representing each pair of mutually orthogonal states is generated by fixing that state and subtracting the projection component from at least one of the other states so that the states are orthogonal to each other. For each of the generated candidates, calculate the set of energies for each state. In a coordinate system including axes representing the energy of each state, the ranking of each candidate is set such that the closer the point corresponding to the calculated set of energy of each state is to the origin, the higher its ranking. Based on the set order, each of the states is updated with one of the candidates. In the coordinate system, the values ​​of the parameters are changed so that the ranking of the updated set of states' energies is higher. An information processing device characterized by having a control unit. [Explanation of symbols]

[0249] 100 Information Processing Devices 200 Information Processing Systems 201 Excitation Energy Calculator 202 Client Devices 210 Network 300 bus 301 CPU 302 memory 303 Network I / F 304 Storage medium I / F 305 Storage medium 400 Energy Calculation Settings Information 401 Energy Number 402 Parameter range 403 Maximum number of calculations 500 Control Unit 501 Acquisition Department 502 First Optimization Calculation Unit 503 Second Optimization Calculation Unit 504 Output section 510 Storage section 601 First Parameter Calculation Unit 602 First State Calculation Unit 603 First Energy Calculation Unit 604 1st judgment section 701 Second Parameter Calculation Unit 702 Second State Calculation Unit 703 Second Energy Calculation Unit 704 2nd rank calculation section 705 Second Judgment Department 800 First Calculation Result Table 900 Second Calculation Result Table 1001, 1002, 1003, 1004 vectors 1100 Coordinate System 1101,1102,1103,1104,1105,1106,1107 points 1300 Output Result Table

Claims

1. When repeating a specific operation in which quantum chemical calculations calculate each of the multiple excited states based on the values ​​of the parameters that represent the excited state to be calculated from among the multiple excited states that a substance can energetically take on, Based on the values ​​of the aforementioned parameters, the excited state to be calculated is calculated. Based on the calculated excited state of the substance, for each state that the substance can energetically take place in, from the ground state to the calculated excited state, a candidate representing each pair of mutually orthogonal states is generated by fixing that state and subtracting the projection component from at least one of the other states so that the states are orthogonal to each other. For each of the generated candidates, calculate the set of energies for each state. In a coordinate system including axes representing the energy of each state, the ranking of each candidate is set such that the closer the point corresponding to the calculated set of energy of each state is to the origin, the higher its ranking. Based on the set order, each of the states is updated with one of the candidates. In the coordinate system, the values ​​of the parameters are changed so that the ranking of the updated set of states' energies is higher. An information processing program characterized by having a computer perform the processing.

2. The ground state is obtained by repeatedly performing the calculation to determine the ground state based on the parameter values ​​using quantum chemical calculations, while changing the values ​​of the parameters that represent the ground state. The information processing program according to claim 1, characterized in that it causes the computer to perform the processing.

3. When repeating the first operation to calculate the first excited state based on the value of the first parameter by quantum chemical calculation, while changing the value of the first parameter for representing the first excited state having the next lowest energy after the ground state, Based on the value of the first parameter, the first excited state is calculated. Based on the ground state and the calculated first excited state, for each state that the substance can energetically take place in between the ground state and the first excited state, the state is fixed, and a projection component from at least one of the other states is subtracted so that the states are orthogonal to each other, thereby generating a candidate representing each pair of mutually orthogonal states. For each of the generated candidates, calculate the set of energies for each state. In a first coordinate system including axes representing the energy of each state, the ranking of each candidate is set such that the closer the point corresponding to the calculated set of energy of each state is to the origin, the higher its ranking. Based on the set order, each of the states is updated with one of the candidates. In the first coordinate system, the value of the first parameter is changed so that the ranking of the updated set of states' energies is higher. The information processing program according to claim 2, characterized in that it causes a computer to perform the processing.

4. When repeating the second calculation, which calculates the excited state to be calculated based on the value of the second parameter, by quantum chemical calculation, while changing the value of the second parameter that represents the excited state to be calculated which has the next lowest energy after the excited state calculated immediately before, Based on the value of the second parameter, the excited state to be calculated is calculated. Based on the ground state and the calculated excited state, for each state that the substance can energetically take place in the range from the ground state to the calculated excited state, the state is fixed, and a projection component from at least one of the other states is subtracted so that the states are orthogonal to each other, thereby generating a candidate representing each pair of mutually orthogonal states. For each of the generated candidates, calculate the set of energies for each state. In a second coordinate system including axes representing the energy of each state, the ranking of each candidate is set such that the closer the point corresponding to the calculated set of energy of each state is to the origin, the higher its ranking. Based on the set order, each of the states is updated with one of the candidates. In the second coordinate system, the value of the second parameter is changed so that the ranking of the updated set of states' energies is higher. The information processing program according to claim 3, characterized in that it causes a computer to perform the processing.

5. After repeating the aforementioned specific operation, the last updated energy of each state is output. The information processing program according to claim 1, characterized in that it causes the computer to perform the processing.

6. The process to be set is, The information processing program according to claim 1, characterized in that, in the coordinate system, if there is another set of the calculated energy states that is the same distance from the origin, the energy of the ground state is set to a higher rank than the other set if the energy of the ground state is higher than the other set if the energy of the ground state is higher than the other set.

7. When repeating a specific operation in which quantum chemical calculations calculate each of the multiple excited states based on the values ​​of the parameters that represent the excited state to be calculated from among the multiple excited states that a substance can energetically take on, Based on the values ​​of the aforementioned parameters, the excited state to be calculated is calculated. Based on the calculated excited state of the substance, for each state that the substance can energetically take place in, from the ground state to the calculated excited state, a candidate representing each pair of mutually orthogonal states is generated by fixing that state and subtracting the projection component from at least one of the other states so that the states are orthogonal to each other. For each of the generated candidates, calculate the set of energies for each state. In a coordinate system including axes representing the energy of each state, the ranking of each candidate is set such that the closer the point corresponding to the calculated set of energy of each state is to the origin, the higher its ranking. Based on the set order, each of the states is updated with one of the candidates. In the coordinate system, the values ​​of the parameters are changed so that the ranking of the updated set of states' energies is higher. An information processing method characterized in that the processing is performed by a computer.

8. When repeating a specific operation in which quantum chemical calculations calculate each of the multiple excited states based on the values ​​of the parameters that represent the excited state to be calculated from among the multiple excited states that a substance can energetically take on, Based on the values ​​of the aforementioned parameters, the excited state to be calculated is calculated. Based on the calculated excited state of the substance, for each state that the substance can energetically take place in, from the ground state to the calculated excited state, a candidate representing each pair of mutually orthogonal states is generated by fixing that state and subtracting the projection component from at least one of the other states so that the states are orthogonal to each other. For each of the generated candidates, calculate the set of energies for each state. In a coordinate system including axes representing the energy of each state, the ranking of each candidate is set such that the closer the point corresponding to the calculated set of energy of each state is to the origin, the higher its ranking. Based on the set order, each of the states is updated with one of the candidates. In the coordinate system, the values ​​of the parameters are changed so that the ranking of the updated set of states' energies is higher. An information processing device characterized by having a control unit.

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