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

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

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

[0002] Conventionally, in fields such as material development and drug development, the properties of substances that are candidates for materials or drugs are sometimes analyzed using computational chemistry. When analyzing the properties of a substance, it is sometimes required to analyze not only the ground state but also, for example, the excited state in order to analyze properties such as whether the substance reacts or whether the reaction is likely to proceed. The ground state is the lowest energy state among the energetic states that a substance can assume. The excited state is any state that has higher energy than the ground state among the energetic states that a substance can assume. As a method for analyzing the excited state of a substance together with the ground state of a substance, for example, there is one called Variational Quantum Computation of Excited States.

[0003] Prior art techniques include, for example, a technique for extracting an optimal synthetic route from multiple synthetic routes for a target compound. Another technique involves, for example, a technique for calculating the expected value of a Hamiltonian by statistically processing the results of quantum computations performed on each initial state. Another technique involves, for example, a technique for calculating the ground-state energy of a molecular system using the atomic coordinates and atomic charges of the molecular system.

[0004] Japanese Patent Publication No. 2010-009257 International Publication No. 2020 / 090559 US Patent Application Publication No. 2005 / 0273306

[0005] However, with conventional techniques, it is difficult to calculate the excited state energy of a material when analyzing the properties of the material, etc. For example, it may not be possible to calculate the excited state energy of a material together with the ground state energy of the material so as to satisfy the constraint that the ground state and excited states of the material are orthogonal to each other.

[0006] In one aspect, the present invention is directed to calculating the energies of excited states of a substance.

[0007] According to one embodiment, when repeating a specific calculation to calculate each of a plurality of excited states based on the value of a parameter by quantum chemical calculation while changing the value of the parameter for expressing the excited state to be calculated among a plurality of excited states that a substance can take in terms of energy, the excited state to be calculated is calculated based on the value of the parameter, and for each state that the substance can take in terms of energy from the ground state of the substance to the excited state to be calculated based on the calculated excited state to be calculated, the state is fixed, and a projection component for at least one of the states is subtracted from the other states so that the states are orthogonal to each other, thereby making the states orthogonal to each other. An information processing program, an information processing method, and an information processing device are proposed that generate candidates representing pairs of intersecting states, calculate a pair of energies for each of the generated candidates, set a ranking for the calculated pair of energies for each of the candidates in a coordinate system including an axis representing the energy of each of the states, so that the closer a point corresponding to the calculated pair of energies for each of the states is to the origin, the higher its ranking, update each of the states with one of the candidates based on the set ranking, and change the value of the parameter so that the updated pair of energies for each of the states is higher in the coordinate system.

[0008] According to one aspect, it becomes possible to calculate the energies of excited states of a substance.

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

[0010] DETAILED DESCRIPTION OF THE PREFERRED EMBODIMENTS Hereinafter, an information processing program, an information processing method, and an information processing device according to embodiments of the present invention will be described in detail with reference to the accompanying drawings.

[0011] (Example of Information Processing Method According to Embodiment) Fig. 1 is an explanatory diagram showing an example of an information processing method according to an embodiment. In Fig. 1, an information processing device 100 is a computer for calculating the energy of an excited state of a substance. The information processing device 100 is, for example, a server or a PC (Personal Computer).

[0012] The substance may be, for example, an atom or a molecule. The ground state is the lowest energy state that the substance can assume. The excited state is a higher energy state than the ground state that the substance can assume.

[0013] For example, in fields such as materials development and pharmaceutical development, analyzing the ground state of a substance is important for analyzing its properties. Furthermore, analyzing the excited state of a substance is required to determine whether the substance will react or whether the reaction will proceed easily. Specifically, analyzing the properties of a substance, such as its flame reaction, requires analyzing the ground and excited states of the substance and calculating the energy difference between the ground and excited states.

[0014] Here, each state of a substance, including a ground state and an excited state, 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 the one or more excited states of the substance, it is required to analyze the one or more excited states of the substance so as to satisfy the constraint that each state of the substance is orthogonal to each other. However, there is a problem in that it is difficult to analyze the excited states of a substance and calculate the energy of the excited states of the substance so as to satisfy the constraint that each state of the substance is orthogonal to each other.

[0015] Conventionally, a method for analyzing the excited states of a material in addition to the ground state of the material is, for example, called Variational Quantum Computation of Excited States. This method is an iterative solution method that repeats steps of calculating the energies of the excited states of the material while changing parameters in order to analyze the excited states of the material. In this method, after analyzing the ground state, one or more excited states are analyzed in order from lowest to highest energy.

[0016] In this method, when analyzing any excited state, specifically, the excited state is analyzed so as to minimize the value of an objective function that represents the sum of the energy of the excited state and the degree of overlap between the excited state and other states. The objective function includes, for example, a parameter related to the degree of overlap between states. The degree of overlap between states is a guideline that indicates whether the states are orthogonal to each other. When the degree of overlap between states is 0, it indicates that the states are orthogonal to each other.

[0017] In this method, it may be difficult to analyze the excited states of a material and calculate the energy of the excited states of the material so as to satisfy the constraint that each state of the material is orthogonal to each other. For example, even if the value of the objective function is minimized, the degree of overlap between the states does not necessarily become 0, and the states are not necessarily orthogonal to each other, so the excited states cannot be analyzed accurately. In addition, for example, an upper limit is set on the number of times the iterative solution steps are repeated, so the excited states may not be analyzed accurately.

[0018] Furthermore, for example, when analyzing each of a plurality of excited states in ascending order of energy, if the earlier excited states cannot be analyzed accurately, the later excited states cannot be analyzed accurately. Specifically, when analyzing the later excited states, the earlier excited states with poor accuracy are included in the objective function, making it impossible to analyze the later excited states accurately. Furthermore, for example, the larger the step size for changing parameters at each step of the iterative solution, the more difficult it tends to be to accurately analyze the excited states.

[0019] Therefore, in this embodiment, an information processing method that can accurately calculate the energy of an excited state of a substance so as to satisfy the constraint that the ground state of the substance and each state including the excited state are orthogonal to each other will be described. Here, an example of processing performed by the information processing device 100 will be described.

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

[0021] In the example of Fig. 1, how the information processing device 100 calculates the energy of one or more excited states of a substance when the target state is one or more excited states of the substance will be described. Each state, including the ground state and one or more excited states of the substance, is an energy state that the substance can take. 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, including the ground state, for which energy is to be calculated can be arbitrarily specified. In other words, the number of states, including the ground state, for which the information processing device 100 calculates the energy can be arbitrarily specified. Specifically, when the information processing device 100 calculates the energy of each of three states, including the ground state and two excited states, the number of states is specified to be "3."

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

[0024] When calculating the energy of an excited state of a calculation target, the information processing device 100 calculates the excited state of the calculation target by repeating a predetermined calculation while changing the values ​​of predetermined parameters for expressing the excited state of the calculation target, and calculates the energy of the excited state of the calculation target. The predetermined calculation is, for example, a calculation that calculates the excited state of the calculation target based on the values ​​of the predetermined parameters by quantum chemical calculation.

[0025] In the following description, the symbol "Sx" may be assigned to the x-th lowest energy state among the energetic states that a substance can take. x is a natural number ranging from 1 to the number of specified states. For example, Sx (x = 1) corresponds to the ground state. For example, Sx (x ≥ 2) corresponds to an excited state. In the following description, the symbol "Ex" may be assigned to the energy of state Sx.

[0026] Specifically, the information processing device 100 stores a predetermined parameter Pn for expressing an 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 calculations represented in the following (1-1) to (1-6). n is the number of specified states. In the following description, the state Sx in the predetermined calculation performed the i-th time may be referred to as "state Sx(i)". In the following description, the energy Ex of the state Sx(i) may be referred to as "energy Ex(i)".

[0027] (1-1) The information processing device 100 calculates the excitation state Sn(i) of the calculation target based on the value of a predetermined parameter Pn.

[0028] (1-2) The information processing device 100 generates a candidate G(i) representing a set of mutually orthogonal states Sx(i) based on the calculated excited state Sn(i) of the calculation target. Each state Sx(i) ranges, for example, from the ground state S1(i) to the excited state Sn(i) of the calculation target. G(i) is a candidate representing a set of states Sx(i) in a predetermined calculation performed the i-th time. There are multiple G(i). Specifically, for each state Sx(i), the information processing device 100 fixes the state and generates a candidate G(i) by subtracting a projection component for at least one state from 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 energies Ex(i) of each state Sx(i) for each of the generated candidates G(i). C(i) is the set of energies Ex(i) of each state Sx(i) in the predetermined calculation performed the i-th time.

[0030] (1-4) The information processing device 100 sets a ranking R(i) for the set C(i) of the calculated energy Ex(i) of each state Sx(i) for each candidate G(i). The ranking represents an evaluation for the set C(i). The height of the ranking represents a high evaluation. A high ranking indicates a good ranking. A high ranking indicates a good evaluation for the ranking. A low ranking indicates a bad ranking. A low ranking indicates a bad evaluation for the ranking. The ranking is, for example, an index value indicating that the smaller the numerical value, the higher the evaluation. The ranking may be, for example, an index value indicating that the larger the numerical value, the higher the evaluation.

[0031] Here, the smaller the ranking number, the higher the ranking (rating). For example, a high ranking means that the ranking number is small. A low ranking means that the ranking number is large. A high rating means that the ranking number is small. A low rating means that the ranking number is large. However, the ranking may also be such that the larger the ranking number, the higher the ranking (rating).

[0032] The information processing device 100 sets a ranking R(i) for the calculated set C(i) in each of the candidates G(i) so that, for example, the closer a point corresponding to the calculated set C(i) is to the origin in the coordinate system, the higher its ranking. The coordinate system includes axes representing the energy of each state. The coordinate system is an orthogonal coordinate system. The origin is the point where the axes intersect. Close to the origin indicates a small ranking value. Far from the origin indicates a large ranking 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 all calculated energy values, 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 candidates G(i) based on the set ranking R(i). For example, the information processing device 100 updates each state Sx(i) with the candidate G(i) with the highest ranking R(i).

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

[0035] This allows the information processing device 100 to perform a predetermined calculation, 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 calculation, the information processing device 100 can accurately calculate the excited state Sn to be calculated while satisfying the constraint that each state Sx is orthogonal, and can accurately calculate the energy En of the excited state Sn to be calculated.

[0036] For example, the number of specified states is "2", and each state is "state S1, S2". State S1 corresponds to the ground state. State S2 corresponds to the excited state with the next lowest energy after the ground state. In the following description, the xth excited state counting from the lowest energy may be referred to as the "xth excited state". Therefore, state S2 corresponds to the first excited state.

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

[0038] The information processing device 100 calculates the ground state S1 based on the initial value of a parameter P1 for expressing the ground state S1, and calculates the energy E1 of the ground state S1. The information processing device 100 calculates the ground state S1 and calculates the energy E1 of the ground state S1 using an existing technique such as VQE (Variational Quantum Eigensolver). Specifically, the information processing device 100 calculates the ground state S1 and calculates the energy E1 of the ground state S1 by repeating an operation to calculate the ground state S1 through quantum chemical calculations while changing the value of the parameter P1 from the initial value.

[0039] Here, the case where the information processing device 100 calculates the ground state S1 and calculates the energy E1 of the ground state S1 has been described, but this is not limiting. For example, the information processing device 100 may accept settings of the initial value of the ground state S1 and the initial value of the energy E1 of the ground state S1. In this case, the information processing device 100 may not need to calculate the ground state S1 or the energy E1 of the ground state S1.

[0040] The information processing device 100 sets the first excited state S2 as the excited state to be calculated for energy. The information processing device 100 calculates the first excited state S2 and calculates the energy E2 of the first excited state S2 by repeating a first calculation while changing the value of a first parameter P2 for expressing 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 a first first calculation. The information processing device 100 calculates the first excited state S2(1) based on the value of the first parameter P2, for example.

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

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

[0044] For example, the information processing device 100 updates each state Sx(1) with one of the candidates G(1) based on the set ranking R(1). For example, the information processing device 100 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 changes the value of the first parameter P2 so that, for example, in the first coordinate system, the ranking of the energy Ex(1) of each updated state Sx(1) with respect to the set C(1) is increased. Specifically, the information processing device 100 updates the value of the first parameter P2 by searching within a preset range in the next first calculation so that the ranking of the energy Ex(1) of each updated state Sx(1) with respect to the set C(1) is increased. The search is realized, for example, by an optimization algorithm.

[0046] The information processing device 100 similarly repeats the first calculation from the second time onwards until the first calculation has been performed a predetermined number of times. The predetermined number of times can be set arbitrarily. The predetermined number of times is an upper limit for the number of times the first calculation is repeated. After performing the first calculation a predetermined number of times, the information processing device 100 outputs the energy Ex of each last updated state Sx. For example, after performing the first calculation a predetermined number of times, the information processing device 100 may output each last updated state Sx and the energy Ex of each last updated state Sx in association with each other.

[0047] As a result, the information processing device 100 can repeatedly update each state Sx in an appropriate direction and repeatedly update the energy Ex of each state Sx in an appropriate direction. The information processing device 100 can accurately determine each state Sx and accurately determine 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 device 100 can, for example, change the parameter values ​​so as to increase the ranking, and can optimize each state Sx so as to decrease the overall energy Ex of each state Sx. Therefore, the information processing device 100 can, for example, efficiently and accurately calculate the energy of the excited state Sn to be calculated.

[0049] For example, when calculating the energy En of the excited state Sn to be calculated, the information processing device 100 can adjust the previously calculated state Sx (x<n) along with the excited state Sn to be calculated, and can adjust the energy Ex (x<n) of the state Sx (x<n). For example, depending on an upper limit on the number of times a predetermined calculation is repeated, the information processing device 100 can improve the accuracy of the previously calculated state Sx (x<n) along with the excited state Sn to be calculated, even if the accuracy of the previously calculated state Sx (x<n) is poor. Therefore, the information processing device 100 can, for example, accurately determine each state Sx and accurately determine the energy Ex of each state Sx.

[0050] Here, the case where the functions of the information processing device 100 are realized by a single computer has been described, but this is not limiting. For example, the functions of the information processing device 100 may be realized by the cooperation of multiple computers. For example, the functions of the information processing device 100 may be realized by multiple computers on a cloud.

[0051] (Example of Information Processing System 200) Next, an example of an information processing system 200 to which the information processing device 100 shown in Fig. 1 is applied will be described with reference to Fig. 2. Here, the case where the information processing device 100 shown in Fig. 1 is applied to an excitation energy calculation device 201 in the information processing system 200 will be described as an example.

[0052] 2 is an explanatory diagram showing an example of an information processing system 200. In FIG. 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, an excitation energy calculation device 201 and a client device 202 are connected via a wired or wireless network 210. The network 210 is, for example, a local area network (LAN), a wide area network (WAN), or the Internet.

[0054] The excitation energy calculation device 201 is a computer that calculates the energy of an excited state of a substance in addition to the ground state of the substance. The excitation energy calculation device 201 receives a processing request requesting calculation of the excited state energy of a target substance from a client device 202. The processing request includes, for example, information that identifies the target substance. The processing request may also include, for example, energy calculation setting information 400, which will be described later with reference to FIG. 4. The energy calculation setting information 400 includes various settings related to energy calculation.

[0055] The various settings, for example, specify which excited state energy of the target material is to be calculated from the ground state energy of the target material. Specifically, the various settings specify the number of states of the target material for which energy is to be calculated. The various settings, for example, specify how to perform an iterative solution method for calculating the energy of each state of the target material. Specifically, the various settings specify the number of repetitions of the energy calculation, which is a step of the iterative solution method. An example of the energy calculation setting information 400 will be described later with reference to FIG. 4.

[0056] In response to a processing request, the excitation energy calculation device 201 calculates the energy of at least one excited state of the target substance as well as the ground state energy of the target substance. Then, the excitation energy calculation device 201 transmits the calculated energy of at least one excited state of the target substance to the client device 202. The excitation energy calculation device 201 may 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 a user. The user is, for example, an analyst who analyzes the properties of a target substance. Based on operational input from the analyst, the client device 202 generates a processing request requesting calculation of the excited state energy of the target substance, and transmits the processing request to the excitation energy calculation device 201.

[0058] The client device 202 receives the energy of at least one excited state of the target substance from the excitation energy calculation device 201. The client device 202 outputs the energy of at least one excited state of the target substance so that it can be referenced by an analyst.

[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 so that it can be referenced by an analyst. The client device 202 is, for example, a PC, a tablet terminal, or a smartphone.

[0060] Here, the case where the excitation energy calculation device 201 is a computer different from the client device 202 has been described, but this is not limiting. For example, the excitation energy calculation device 201 may have the function of the client device 202 and operate as the client device 202.

[0061] (Example of Hardware Configuration of Excitation Energy Calculation Apparatus 201) Next, an example of the hardware configuration of the excitation energy calculation apparatus 201 will be described with reference to FIG.

[0062] Fig. 3 is a block diagram showing an example of the hardware configuration of the excitation energy calculation device 201. In Fig. 3, the excitation energy calculation device 201 has a CPU (Central Processing Unit) 301, a memory 302, a network I / F (Interface) 303, a storage medium I / F 304, and a storage medium 305. Furthermore, each component is connected to each other by a bus 300.

[0063] Here, the CPU 301 is responsible for overall control of the excitation energy calculation device 201. The memory 302 includes, for example, a read-only memory (ROM), a random access memory (RAM), and a flash ROM. Specifically, for example, the flash ROM or ROM stores various programs, and the RAM is used as a work area for the CPU 301. The programs stored in the memory 302 are loaded into the CPU 301, causing the CPU 301 to execute coded processes.

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

[0065] The storage medium I / F 304 controls reading and writing of data from and to the storage medium 305 under the control of the CPU 301. The storage medium I / F 304 is, for example, a disk drive, a solid state drive (SSD), or a universal serial bus (USB) port. The storage medium 305 is a non-volatile memory that stores data written under the control of the storage medium I / F 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 above-described components, the excitation energy calculation device 201 may also include, for example, a keyboard, a mouse, a display, a printer, a scanner, a microphone, a speaker, etc. The excitation energy calculation device 201 may also include a plurality of storage medium I / Fs 304 and storage media 305. The excitation energy calculation device 201 may not necessarily include the storage medium I / Fs 304 and storage media 305.

[0067] (Example of Hardware Configuration of Client Device 202) A specific example of the hardware configuration of the client device 202 is similar to the example of the hardware configuration of the excitation energy calculation device 201 shown in Fig. 3, and therefore a description thereof will be omitted. However, the client device 202 may have, for example, a keyboard, a mouse, a display, etc. in addition to the components shown in Fig. 3.

[0068] (Example of Energy Calculation Setting Information 400) Next, an example of the energy calculation setting information 400 will be described with reference to FIG.

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

[0070] The energy number 401 indicates the number of energies to be calculated. The energy number 401 corresponds to the number of states of a substance. For example, when 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 are to be calculated.

[0071] The parameter range 402 indicates the range of parameters for expressing each state of the target material. Examples of parameters include p1 and p2. The parameter range 402 includes a lower limit value and an upper limit value for each parameter. For example, the parameter range 402 includes a lower limit value of "-3.14" and an upper limit value of "+3.14" for parameter p1. The parameter range 402 also includes a lower limit value of "-3.14" and an upper limit value of "+3.14" for parameter p2.

[0072] The iteration count upper limit 403 indicates the upper limit of the number of iterations for performing energy calculations for each state of the target substance. Specifically, the iteration count upper limit 403 indicates the order in which any state of the target substance is identified and the upper limit of the number of iterations for performing energy calculations for that state, in association with each other. The order indicates the order in which the state, from the lowest energy state, is identified among the energetic states that the target substance can be in.

[0073] For example, the upper limit of the number of repetitions for performing energy calculations for the ground state with the lowest energy among the energetic states that the target substance can assume is "1000." In this case, the energy calculations for the ground state using the iterative solution method are repeated 1000 times while changing the parameter values. The energy calculation is a process for calculating the energy of any state of the target substance.

[0074] (Example of Functional Configuration of Excitation Energy Calculation Device 201) Next, an example of the functional configuration of the excitation energy calculation device 201 will be described with reference to FIGS.

[0075] 5 to 7 are block diagrams showing examples of the functional configuration of the excitation energy calculation device 201. In Fig. 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 realized by, for example, a storage area such as the memory 302 or the storage medium 305 shown in Fig. 3. In the following, a case where the storage unit 510 is included in the excitation energy calculation device 201 will be described, but this is not limiting. For example, the storage unit 510 may be included in a device different from the excitation energy calculation device 201, and the stored contents of the storage unit 510 may be referable 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 by, for example, causing the CPU 301 to execute a program stored in a storage area such as the memory 302 or the storage medium 305 shown in Fig. 3, or by using the network I / F 303. The processing results of each functional unit are stored in a storage area such as the memory 302 or the storage medium 305 shown in Fig. 3.

[0078] The storage unit 510 stores various information that is referenced or updated in the processing of each functional unit. The storage unit 510 stores, for example, the number Ns of states for which energy is calculated. The storage unit 510 stores, for example, a range of parameters for expressing each state. The storage unit 510 stores, for example, an upper limit on the number of repetitions of energy calculation for calculating the energy of 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 storage unit 510 stores, for example, parameter values ​​for expressing each state. The parameter values ​​for expressing 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 storage 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 storage 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 pieces of information used in the processing of each functional unit. The acquisition unit 501 stores the acquired various pieces of information in the storage unit 510 or outputs them to each functional unit. The acquisition unit 501 may also output the various pieces of information stored in the storage unit 510 to each functional unit. The acquisition unit 501 acquires various pieces of information based on, for example, a user's operation input. The acquisition unit 501 may receive various pieces of information from, for example, a device different from the excitation energy calculation device 201.

[0081] The acquisition unit 501 acquires, for example, a processing request requesting calculation of the excited state energy 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 FIG. 2. Specifically, the acquisition unit 501 may acquire the processing request by accepting input of the processing request based on an operation input by a user.

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

[0083] The acquiring unit 501 acquires, for example, energy calculation setting information 400. Here, the energy calculation setting information 400 includes various settings related to energy calculation for calculating each state of the target substance. The energy calculation setting information 400 includes, for example, the number Ns of states for which energy is to be calculated. The energy calculation setting information 400 includes, for example, parameter ranges for expressing each state of the target substance. The energy calculation setting information 400 includes, for example, an upper limit on the number of repetitions of energy calculation for calculating the energy of each state of the target substance.

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

[0085] The acquiring unit 501 acquires the number Ns of states for which energy is to be calculated, for example, based on the energy calculation setting information 400. The acquiring unit 501 acquires the range of parameters for expressing each state, for example, based on the energy calculation setting information 400. The acquiring unit 501 acquires the upper limit of the number of repetitions of energy calculation for calculating the energy of each state, for example, based on the energy calculation setting information 400.

[0086] The acquisition unit 501 may, for example, acquire initial values ​​of parameters for expressing each state. The acquisition unit 501 may, for example, acquire initial values ​​of each state. The acquisition unit 501 may, for example, acquire initial values ​​of energy of each state. The acquisition unit 501 may, for example, acquire initial values ​​of rankings for a set of initial values ​​of energy of each state.

[0087] The acquisition unit 501 may receive a start trigger for starting processing by one of the functional units. The start trigger may be, for example, a predetermined operation input by a user. The start trigger may be, for example, reception of predetermined information from another computer. The start trigger may be, for example, output of predetermined information by one of the functional units. Specifically, the acquisition unit 501 may receive the acquisition of a processing request as a start trigger for starting processing by the first optimization calculation unit 502 and the second optimization calculation unit 503.

[0088] The first optimization calculation unit 502 repeats a predetermined energy calculation to calculate the ground state based on the parameter values ​​by quantum chemical calculation while changing the parameter values ​​for expressing the ground state. The first optimization calculation unit 502 calculates the ground state and calculates the energy of the ground state by repeating the predetermined energy calculation.

[0089] In the following explanation, the j-th state from the lowest energy among the states that the target substance can take is called a "State" j ". j is 1, 2, ..., Ns. The state State1 corresponds to the ground state. j(j≧2) corresponds to an excited state. j The energy of j Here, we move on to the explanation of FIG. 6 and explain the contents of the first optimization calculation unit 502.

[0090] In FIG. 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 value of the parameter P1 {p1, p2, . . . , p Np} is set. Np is the number of parameter values. For example, in the first energy calculation, the first parameter calculation unit 601 sets the value of the parameter P1 for expressing the ground state State1 to an initial value. The initial value may be selected at random, for example. In this way, the first parameter calculation unit 601 can set the value of the parameter P1 for expressing the ground state State1 and make the energy calculation executable.

[0092] For example, in the second and subsequent energy calculations, the first parameter calculation unit 601 changes the value of the parameter P1 so that the energy Energy1 of the ground state State1 is lower. Specifically, the first parameter calculation unit 601 changes the value of the parameter P1 by searching within a preset range for a value of the parameter P1 that lowers the energy Energy1 of the ground state State1. The search is performed using, for example, an optimization algorithm. This allows the first parameter calculation unit 601 to appropriately change the value of the parameter P1 that represents the ground state State1, thereby enabling the ground state State1 to be calculated with high accuracy.

[0093] The first state calculation unit 602 calculates the ground state State 1 based on the value of the parameter P1 through quantum chemical calculation. The first state calculation unit 602 sets the value of the parameter P1 in a quantum circuit representing the ground state State 1 by performing quantum chemical calculation using, for example, a quantum computer or quantum simulation. The quantum computer may be included in 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 State 1 according to the following formula (1):

[0094]

[0095] Here, j is 1. Nv=2 Ns State j (m) is represented by, for example, a complex number. A complex number has a real part and an imaginary part. Therefore, the state j (m) There are two elements, a real part and an imaginary part, for each. Nv is the state j This corresponds to the number of all combinations that should be calculated. j (m) is an array with m components. j (n) is the state j is a complex virtual vector representing j (n) is an array with n components.

[0096] Also, CalculateState p1,p2, … ,pNp are the parameter values ​​p1, p2, ..., p Np CalculateState is a function that includes p1,p2, … ,pNp is, for example, the parameter values ​​p1, p2, . . . , p Np where m is 1, 2, ..., Nv. n is 1, 2, ..., Nv. This allows the first state calculation unit 602 to calculate the ground state State1.

[0097] Tentative k (l) is a complex conjugate obtained by leaving the real part as it is and inverting the sign of the imaginary part. k (l) is defined by the following formula (2): k is 1, 2, ..., Ns, l is 1, 2, ..., Nv.

[0098]

[0099] The first energy calculation unit 603 calculates the energy Energy1 of the calculated ground state State 1. The first energy calculation unit 603 calculates the energy Energy1 of the calculated ground state State 1, for example, according to the following equation (3).

[0100]

[0101] Here, State j (l) is a complex conjugate StateComplexConjugate in which the real part is left as is and the sign of the imaginary part is inverted. j (l) is defined by the following formula (4): StateComplexConjugate j (l) is an array with l (ell) components, and CalculateEnergy(l, m) is a matrix with l (ell) rows and m columns.

[0102]

[0103] The first determination unit 604 determines whether the number of iterations of the energy calculation has exceeded the upper limit corresponding to the ground state State 1. For example, if the number of iterations of the energy calculation has not exceeded the upper limit corresponding to the ground state State 1, the first determination unit 604 controls each functional unit so that the first parameter calculation unit 601 to the first energy calculation unit 603 execute the energy calculation again. If the number of iterations of the energy calculation has exceeded the upper limit corresponding to the ground state State 1, the first determination unit 604 ends the repetition of the energy calculation.

[0104] Returning to the description of FIG. 5 , the second optimization calculation unit 503 calculates the energy of one or more excited states of the substance, starting with the lowest energy state. The second optimization calculation unit 503 repeats specific energy calculations to calculate the excited state of the calculation target based on the values ​​of parameters representing the excited state of the calculation target through quantum chemical calculations while changing the values ​​of the parameters. The second optimization calculation unit 503 calculates the excited state of the calculation target by repeating the specific energy calculations, and calculates the energy of the excited state of the calculation target. Now, moving on to the description of FIG. 7 , the contents of the second optimization calculation unit 503 will be described.

[0105] In FIG. 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 order calculation unit 704 , and a second determination unit 705 .

[0106] The second parameter calculation unit 701 calculates the excited state x Parameter P to express x The values ​​{p1, p2, ..., p Np} is set, where 2≦x≦Ns. For example, in the first energy calculation, the second parameter calculation unit 701 sets the excited state State x Parameter P to express x The initial value may be selected randomly, for example. In this way, the second parameter calculation unit 701 sets the value of the excited state State x Parameter P to express x The value of can be set to enable energy calculations.

[0107] For example, in the second or subsequent energy calculations, the second parameter calculation unit 701 calculates the respective states State1 to State2 updated in the current energy calculation in a predetermined coordinate system. x The parameter P x Each state is calculated from the ground state State1 to the excited state State xThe predetermined coordinate system is, for example, each state State1 to State x It includes an axis representing the energy of

[0108] Specifically, the second parameter calculation unit 701 calculates the updated states State 1 to State x The energy calculated in the next energy calculation is Energy1 to Energy x The parameter P x The search is performed using, for example, an optimization algorithm. Specifically, the second parameter calculation unit 701 calculates the value of the parameter P x The parameter P x As a result, the second parameter calculation unit 701 changes the value of the excited state State x Parameter P to express x The value of can be appropriately changed, and the excited state to be calculated x can be calculated with high accuracy.

[0109] The second state calculation unit 702 calculates the excited state State x Parameter P to express x Based on the value of x The second state calculation unit 702 calculates the excited state State to be calculated by performing quantum chemical calculations using, for example, a quantum computer or quantum simulation. x The quantum circuit that represents the parameter e x Set the value of the excited state to be calculated. x The quantum computer may be included in 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 second state calculation unit 702 calculates the excited state State x As a result, the second state calculation unit 702 calculates the excited state State xcan be calculated, and the excited state to be calculated x can be moved in the appropriate direction.

[0110] The second state calculation unit 702 calculates the excited state State x Based on each state State1 to State x For each of the mutually orthogonal states State 1 to State x The second state calculation unit 702 generates candidates representing the set of the state k Fix other states State so that the states are orthogonal to each other. j Specifically, the second state calculation unit 702 generates one or more candidates by subtracting a projection component for at least one state from (j≠k). k Fix the other state State j (j ≠ k) by subtracting the projection component for at least one state, and the state State j As a result, the second state calculation unit 702 normalizes each of the states State1 to State2 so as to satisfy the constraint that each state is orthogonal. x Candidates representing sets of can be generated.

[0111]

[0112]

[0113]

[0114] Here, State after _projection,k(l) is the state after fixing k State after _projection,k(l) is an array with the number of components l (l). before _projection,k(l) is the state before fixing k State before _projection,k(l) is an array with the number of components 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 with the number of components l (el). before _projection,j(m) is the state before subtracting the ejaculation component j State before _projection,j(m) is an array with m components. before _projection,j(m) is State before _projection,j(m) is the complex conjugate of before _projection,j(m) is an array with m components.

[0116] State after _normalization,j(l) is the state after normalization j State after _normalization,j(l) is an array with the number of components l (l). before _normalization,j(l) is the state before normalization j State before _normalization,j(l) is an array with the number of components l (l). 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 State before _normization,j(m) is an array with m components. before _normization,j(m) is, for example, State after _projection,j(m) is set. before_normalization,j(m) is State before _normalization,j 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 the energy of each of the states State 1 to State x Energy1~Energy x The second energy calculation unit 703 calculates a set of the states State1 to State2 in each of the generated candidates according to, for example, the above formula (3). x Energy1~Energy x This allows the second energy calculation unit 703 to obtain a criterion for determining which candidate is preferable.

[0119] The second order calculation unit 704 calculates the energy of each state, Energy1 to Energy x The second ranking calculation unit 704 sets the ranking for the set of energies Energy1 to Energy x The closer the point corresponding to the pair is to the origin, the higher the ranking. x Set the ranking for the pair.

[0120] Each state j Energy j For this reason, it is preferable to set the origin to be smaller than all calculated energy values, rather than to set it to the case where the energy is 0. Furthermore, the smaller the numerical value, the higher the ranking (evaluation).

[0121] Energy1~Energy x The proximity of any point corresponding to the set of energies Energy1 to Energyx The proximity of any point corresponding to the set of Energy1 to Energy2 to the origin is, for example, x may all be defined by a low number of other points, thereby providing the second-rank calculation unit 704 with a basis for determining which candidate is preferable.

[0122] Specifically, in the coordinate system, the calculated energies Energy1 to Energy x It is possible that there exists another pair with the same distance from the origin for any pair of the energies Energy1 to Energy x From the lowest, the first energy that is not the same between any pair and the other pair. i Specifically, the second-order calculation unit 704 selects the selected energy Energy i is lower than the other groups, the second ranking calculation unit 704 sets a higher ranking than the other groups. i is higher than other pairs, the second-rank calculation unit 704 sets a lower rank than other pairs. For example, in reality, the state of matter tends to take on a state with as low energy as possible. Taking this tendency into consideration, the second-rank calculation unit 704 sets a lower rank than other pairs, i Based on this, an appropriate ranking can be set for any pair.

[0123] More specifically, when the energy Energy1 of any one of the groups is lower than that of the other groups, the second-rank calculation unit 704 sets a higher rank than the other groups. More specifically, when the energy Energy1 of any one of the groups is higher than that of the other groups, the second-rank calculation unit 704 sets a lower rank than the other groups.

[0124] More specifically, if the energy Energy1 of any pair is the same as that of another pair, the second-order calculation unit 704 calculates the energy Energy of the excited state closest to the specified state. xMore specifically, if the energy Energy1 of any pair is the same as that of any other pair, the second-rank calculation unit 704 sets a higher rank than the other pairs. x is higher than other pairs, the second rank calculation unit 704 sets a lower rank than other pairs. 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 with the highest set rank. This allows the second-rank calculation unit 704 to update each state to a more preferable state, making it possible to calculate each state with high accuracy.

[0126] The second determination unit 705 determines whether the number of repetitions of the energy calculation is greater than the excited state x The second determination unit 705 determines whether the number of iterations of the energy calculation exceeds the upper limit corresponding to the excited state State x If the number of repetitions of the energy calculation does not exceed the upper limit corresponding to the excited state State x If the upper limit corresponding to is exceeded, the repetition of the energy calculation is terminated.

[0127] Here, a description will be given of specific processing details of the second optimization calculation unit 503 calculating 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 to calculate the first excited state State2 by quantum chemical calculation based on the value of the first parameter P2 while changing the value of the first parameter P2 for expressing the first excited state State2.

[0128] The second parameter calculation unit 701 sets an initial value to the value of the first parameter P. The second state calculation unit 702 calculates a first excited state State based on the value of the first parameter P. The second state calculation unit 702 generates candidates representing pairs of mutually orthogonal states based on the ground state State and the calculated first excited state State.

[0129] The second state calculation unit 702 generates, for example, Candidate 1 representing a set of the ground state State 1 and a first excited state State 2′ obtained by fixing the ground state State 1 and subtracting the projection component for the ground state State 1 from the first excited state State 2. The second state calculation unit 702 generates, for example, Candidate 2 representing a set of the ground state State 2 and a ground state State 1′ obtained by fixing the first excited state State 2 and subtracting the projection component for the first excited state State 2 from the ground state State 1.

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

[0131] The second-rank calculation unit 704 sets a rank for the pair of energies Energy1 and Energy2 for each of the candidates so that the closer a point corresponding to the pair of energies Energy1 and Energy2 is to the origin in the first coordinate system, the higher the rank. The second-rank calculation unit 704 updates each of states State1 and State2 with one of the candidates based on the set rank.

[0132] The second determination unit 705 determines whether the number of iterations of the first energy calculation has exceeded upper limit 1 corresponding to the first excited state State 2. For example, if the number of iterations of the first energy calculation has not exceeded upper limit 1, the second determination unit 705 controls each functional unit so that the second parameter calculation unit 701 to the second order calculation unit 704 execute the first energy calculation again. If the number of iterations of the first energy calculation has exceeded upper limit 1, the second determination unit 705 ends the iterations 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 updated pairs of energies Energy1 and Energy2 of each state State1 and State2 are ranked higher in the first coordinate system. This allows the second optimization calculation unit 503 to accurately calculate the first excited state State2 so as to satisfy 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.

[0134] Here, the second optimization calculation unit 503 calculates the excited state State x-1 The next lowest energy excited state to be calculated x Energy x The second optimization calculation unit 503 calculates the excited state State x The second parameter P x While changing the value of the second parameter P x Based on the value of x Repeat the second energy calculation to calculate

[0135] The second parameter calculation unit 701 calculates the second parameter P x The second state calculation unit 702 sets an initial value to the value of the second parameter P xBased on the value of x The second state calculation unit 702 calculates the excited state State x-1 and the calculated excited state of the calculation target x Each state State1 to State x Based on these, each of the mutually orthogonal states State 1 to State x The second state calculation unit 702 generates candidates representing the set of each state State k For State k Fix other states State so that the states 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 the energy of each of the states State 1 to State x Energy1~Energy x The second order calculation unit 704 calculates a set of energies Energy1 to Energy x The closer the point corresponding to the pair is to the origin, the higher the ranking. x The second ranking calculation unit 704 sets the ranking for each of the states State 1 to State 2 based on the set ranking. x Update with one of the candidates.

[0137] The second determination unit 705 determines whether the number of repetitions of the second energy calculation is greater than or equal to the excited state x The second determination unit 705 determines whether the number of repetitions of the second energy calculation has exceeded the upper limit x corresponding to the second energy calculation. 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 so that the second parameter calculation unit 701 to the second order calculation unit 704 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 ends the repetition of the second energy calculation.

[0138] The second parameter calculation unit 701 calculates the second parameter P x The second parameter calculation unit 701 changes the value of each of the updated states State1 to State x Energy1~Energy x The second parameter P x The second parameter calculation unit 701 changes the value of the energies Energy1 to Energy x The parameter P x The value of is searched for within a preset range. The range is specified, for example, from the parameter range 402 included in the energy calculation setting information 400.

[0139] Specifically, during the search, the second parameter calculation unit 701 calculates the energy Energy1 to Energy2 calculated by the second energy calculation unit 703. x In this way, the second optimization calculation unit 503 can refer to each set of the states State 1 to State x The excited state State to be calculated is set to satisfy the constraint that x The second optimization calculation unit 503 calculates the excited state State x When calculating, the ground state State 1 to the excited state State x-1 It is possible to improve accuracy up to

[0140] 5 , the output unit 504 outputs the processing results of at least one of the functional units. The output format may be, for example, display on a display, printout on a printer, transmission to an external device via the network I / F 303, or storage in a storage area such as the memory 302 or the storage medium 305. In this way, the output unit 504 can notify the user of the processing results of at least one of the functional units, thereby improving the convenience of the excitation energy calculation device 201.

[0141] For example, after the second optimization calculation unit 503 repeats a specific energy calculation, the output unit 504 outputs each of the states State 1 to State 2 last updated by the second optimization calculation unit 503. x Energy1~Energy x The output unit 504 outputs the state values, State 1 to State 2, which have been 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 Energy1~Energy x The output unit 504 may transmit each of the states State 1 to State x Energy1~Energy x can be made available externally.

[0142] The output unit 504 outputs, for example, each of the states State 1 to State x and each state State1 to State x Energy1~Energy x The output unit 504 may output the state information for the user to refer to, for example, each of the states State 1 to State x and each state State1 to State x Energy1~Energy x In this way, the output unit 504 can transmit each of the states State 1 to State x Energy1~Energy x can be made available externally.

[0143] The output unit 504 outputs each of the states State 1 to State x When outputting, each state State1 to State x If the scale of is too large, the row number, column number and state data may be output only for the non-zero portion.

[0144] Furthermore, the functional units of the excitation energy calculation device 201 may be realized by, for example, a plurality of computers in the information processing system 200. The plurality of computers are, for example, the excitation energy calculation device 201 and a client device 202. In this case, communication between the functional units of different computers is performed by, for example, transmission and reception between the functional units via the network 210.

[0145] (Operation Example 1 of Excitation Energy Calculation Device 201) Next, Operation Example 1 of the excitation energy calculation device 201 will be described with reference to Figs. 8 to 13. In Operation Example 1, it is assumed that Ns = 2. First, the contents stored in the first calculation result table 800 will be described with reference to Fig. 8. Specifically, the first calculation result table 800 stores the calculation results of a specific energy calculation that is repeatedly performed when the excitation energy calculation device 201 calculates the ground state.

[0146] 8 is an explanatory diagram showing an example of the contents stored in the first calculation result table 800. In FIG. 8, the first calculation result table 800 has fields for Parameter, State 1, and Energy 1. By setting information in each field, the first calculation result table 800 stores the calculation result as record 800-a, where a is an arbitrary integer.

[0147] In the parameter field, the values ​​p1, p2, ..., p1 of the parameter P1 for expressing the ground state are entered. Np is set. Np is the number of values ​​forming the parameter P1. In the State 1 field, the ground state State1 of the material is set. In the Energy 1 field, the energy Energy1 of the ground state State1 of the material is set.

[0148] The excitation energy calculation device 201 calculates the ground state State1 and calculates the energy Energy1 of the ground state State1 by repeatedly performing specific energy calculations while using the first calculation result table 800. First, the first parameter calculation unit 601 calculates the values ​​p1, p2, ..., p Npand saves it in the first calculation result table 800. The initial value may be selected at random, for example.

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

[0150] Specifically, the first determination unit 604 determines whether the number of iterations of the specific energy calculation has exceeded upper limit 1 corresponding to the ground state State 1. Specifically, if the number of iterations of the specific energy calculation has not exceeded upper limit 1, the first determination unit 604 controls each functional unit so that the first parameter calculation unit 601 to the first energy calculation unit 603 execute the specific energy calculation again. Specifically, if the number of iterations of the specific energy calculation has exceeded upper limit 1, the first determination unit 604 ends the repetition of the specific energy calculation.

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

[0152] It is assumed that the excitation energy calculation device 201 repeatedly performs a specific energy calculation, calculates the ground state State1, and calculates the energy Energy1 of the ground state State1.

[0153] 9, the contents stored in the second calculation result table 900 will be described. Specifically, the second calculation result table 900 stores the calculation results of a specific energy calculation that is repeatedly performed when the excitation energy calculation device 201 calculates the ground state.

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

[0155] In the parameter field, values ​​p1, p2, ..., p2 of the parameter P2 for expressing the first excited state are entered. Np is set. Np is the number of values ​​forming the parameter P2. In the State 1 field, the ground state State1 of the material is set. In the Energy 1 field, the energy Energy1 of the ground state State1 of the material is set.

[0156] The first excited state State2 is set in the State 2 field. The energy Energy2 of the first excited state State2 is set in the Energy 2 field. The ranking field sets a ranking that ranks the magnitude of the evaluation for the pair of the energy Energy1 of the ground state State1 and the energy Energy2 of the first excited state State2. For example, the smaller the ranking value, the better the evaluation.

[0157] The excitation energy calculation device 201 calculates the first excited state State2 and calculates the energy Energy2 of the first excited state State2 by repeatedly performing specific energy calculations while utilizing the second calculation result table 900. First, the second parameter calculation unit 701 calculates the parameter values ​​p1, p2, ..., p Npand saves it in the second calculation result table 900. The initial value may be selected at random, for example.

[0158] Specifically, in the first specific energy calculation, the second state calculation unit 702 calculates the first excited state (State2) by quantum chemical calculation based on the value of parameter P2. Specifically, in the first specific energy calculation, the second state calculation unit 702 acquires the ground state (State1) by referring to the first calculation result table 800. Specifically, the second state calculation unit 702 generates candidates representing pairs of mutually orthogonal states (State1, State2) based on the ground state (State1) and the calculated first excited state (State2). Now, moving on to the description of FIG. 10 , an example of candidate generation by the excitation energy calculation device 201 will be described.

[0159] Fig. 10 is an explanatory diagram showing an example of generating candidates. In Fig. 10, the ground state State1 corresponds to vector 801. The first excited state State2 corresponds to vector 802. As shown in Fig. 10, the second state calculation unit 702 specifically fixes the ground state State1 and generates a first excited state State2' represented by vector 804 by subtracting the projection component of the ground state State1 from the first excited state State2. Specifically, the second state calculation unit 702 generates candidate 1 representing the combination of the first excited state State2' and the ground state State1.

[0160] Furthermore, the second state calculation unit 702 generates a ground state State1′ represented by a vector 803 by fixing the first excited state State2 and subtracting the projection component of the first excited state State2 from the ground state State1. The second state calculation unit 702 generates a candidate 2 representing the combination of the ground state State1′ and the first excited state State2, for example.

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

[0162] The second-order calculation unit 704 sets a first coordinate system including axes representing the energies Energy1 and Energy2 of each state State1 and State2. The second-order calculation unit 704 sets a rank for the pair of energies Energy1 and Energy2 for each candidate such that the closer a point corresponding to the pair of energies Energy1 and Energy2 is to the origin in the first coordinate system, the higher the rank it has. Here, it is assumed that the second-order calculation unit 704 sets a rank of 1 for candidate 1 and a rank of 2 for candidate 2, and stores these in the second calculation result table 900. Now, moving on to the description of FIG. 11 , an example of how the excitation energy calculation device 201 sets the ranks will be described.

[0163] FIG. 11 is an explanatory diagram showing an example of setting the order. In the example of FIG. 11, each state State 1 to State x The following describes a case where there are seven candidates representing the set of 2≦x≦Ns. The second ranking calculation unit 704 calculates the second ranking of each state State 1 to State x Energy1~Energy x In the example of FIG. 11, for convenience, a two-dimensional space including axes representing energies Energy1 and Energy2 is shown in the coordinate system 1100. x The sets of correspond to the points 1101 to 1107 in the coordinate system 1100 .

[0164] The second-order calculation unit 704 calculates the energy Energy1 to Energyx The second ranking calculation unit 704 sets the ranking of the pair of energies Energy1 and Energy2 for each of the candidates so that the closer the point corresponding to the pair to the origin, the higher the ranking. x The distance between the point corresponding to the set and the origin is calculated.

[0165] The distance is, for example, Energy1 to Energy x The distance is defined by the number of other points at which all of the following are low. For example, Euclidean distance may be used as the distance. The second calculation result table 900 may have a distance field, for example. The distance field may contain the energy values ​​Energy1 to Energy2 of each candidate. x The second-order calculation unit 704 may store the calculated distance in the second calculation result table 900.

[0166] In the example of FIG. 11, specifically, in a coordinate system 1100, energies Energy1 to Energy x The number of other points where all of the values ​​are lower is 0. Therefore, the second-rank calculation unit 704 sets the distance between the point 1101 and the origin to "0". More specifically, in the coordinate system 1100, the energies Energy1 to Energy x The number of other points where all of the points are lower is 1. Therefore, the second-rank calculation unit 704 sets "1" to the distance between each of the points 1102 to 1104 and the origin.

[0167] Specifically, in the coordinate system 1100, the energies Energy1 to Energy x The number of other points where all of the values ​​are lower is 2. Therefore, the second-rank calculation unit 704 sets the distance between the point 1105 and the origin to "2". xThe number of other points where all of the energy values ​​are low is 3. Therefore, the second-rank calculation unit 704 sets "3" to the distance between each of the points 1106 and 1107 and the origin. The second-rank calculation unit 704 calculates the energy values ​​Energy1 to Energy2 for each of the candidates so that the smaller the set distance, the higher the rank. x Set the ranking for the pair.

[0168] Here, for example, there may be a case where there are multiple points that are the same distance from the origin. In this case, the second-order calculation unit 704 calculates the energies Energy1 to Energy2 corresponding to the multiple points that are the same distance from the origin. x Specifically, the second ranking calculation unit 704 calculates different rankings for the energy pairs Energy1 to Energy2 corresponding to the plurality of points. x Set different rankings for each group, Energy1 to Energy x Specifically, the second-rank calculation unit 704 selects the selected Energy i The lower the distance from the origin, the higher the ranking. x The second-rank calculation unit 704 sets different ranks for the pairs of energies Energy1 to Energy x The same ranking may be set for the set of

[0169] In the example of FIG. 11, the second-order calculation unit 704 calculates the energy Energy1 to Energy x The second ranking calculation unit 704 sets the ranking "1" for the set of energies Energy1 to Energy x The second-rank calculation unit 704 sets the rank "2" for the set of energies Energy1 to Energy x The ranking "3" is set for the set.

[0170] The second order calculation unit 704 calculates the energy Energy1 to Energy x The second ranking calculation unit 704 sets the ranking "4" for the set of energies Energy1 to Energy x The second ranking calculation unit 704 sets the ranking "5" for the set of energies Energy1 to Energy x The second-rank calculation unit 704 sets the rank "6" for the set of energies Energy1 to Energy x 12, the contents stored in the second calculation result table 900 after the excitation energy calculation device 201 stores various pieces of information will be described.

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

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

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

[0174] For example, if the number of repetitions of the specific energy calculation does not exceed the upper limit 2, the second determination unit 705 controls each functional unit so that the second parameter calculation unit 701 to the second order calculation unit 704 execute the specific energy calculation again. If the number of repetitions of the specific energy calculation exceeds the upper limit 2, the second determination unit 705 ends the repetition of the specific energy calculation.

[0175] The second parameter calculation unit 701 changes the value of the parameter P2 in the second or subsequent specific energy calculations so that the updated pair of energies Energy1 and Energy2 of each state State1 and State2 is ranked higher in the first coordinate system.

[0176] The second parameter calculation unit 701 searches within a preset range for a value of the parameter P2 that will increase the ranking of a set of energies Energy1 and Energy2 of the states State1 and State2 calculated in the next specific energy calculation. The range is specified from the parameter range 402 included in the energy calculation setting information 400. Specifically, the second parameter calculation unit 701 may refer to set 1, rank 1 for set 1, set 2, and rank 2 for set 2 during the search.

[0177] The search is realized by an optimization algorithm. Any existing technology may be used as the optimization algorithm. Examples of the optimization algorithm include the Nelder-Mead method, Powell's conjugate direction method, and the Broyden-Fletcher-Goldfarb-Shanno (BFGS) algorithm. Other examples of the optimization algorithm include the sequential least quadratic programming (SLSQP) method, simulated annealing, genetic algorithms, differential evolution algorithms, and particle swarm optimization.

[0178] Assume that the excitation energy calculation device 201 repeatedly performs a specific energy calculation, calculates a first excited state State 2, and calculates the energy Energy 2 of the first excited state State 2. At this time, it is assumed that the excitation energy calculation device 201 updates the ground state State 1 and updates the energy Energy 1 of the ground state State 1.

[0179] As a result, the second optimization calculation unit 503 can accurately calculate the first excited state State 2 so as to satisfy the constraint that the states State 1 and State 2 are orthogonal. When calculating the first excited state State 2, the second optimization calculation unit 503 can improve the accuracy of the ground state State 1. Next, moving on to the description of FIG. 13 , an example in which the excitation energy calculation device 201 outputs the calculation results will be described.

[0180] 13 is an explanatory diagram showing an example of outputting the calculation results. In FIG. 13, the output unit 504 generates an output result table 1300 in which the states State1 and State2 last updated by the second optimization calculation unit 503 are associated with the energies Energy1 and Energy2 of the states State1 and State2. The output unit 504 outputs the generated output result table 1300 so that it can be referenced by the user.

[0181] The output result table 1300 includes the values ​​p1, p2, . . . , p Np 13 has states State1 and State2, and energies Energy1 and Energy2 of states State1 and State2. "State 1" in FIG. 13 corresponds to state State1. "State 2" in FIG. 13 corresponds to state State2. "Energy 1" in FIG. 13 corresponds to energy Energy1. "Energy 2" in FIG. 13 corresponds to energy 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." State 2 (State 2) is "(1.0 + 0.0i, 0.0 + 1.0i, -1.0 + 0.0i, 0.0 - 1.0i, ...)." Energy 2 (Energy 2) 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) of a target substance. This allows the analyst to analyze properties such as whether the substance is reactive or whether the substance is likely to react.

[0184] In the operation example 1, the excitation energy calculation device 201 calculates the ground state State1 and the energy Energy1, but this is not limiting. For example, in the operation example 1, the excitation energy calculation device 201 may accept settings of initial values ​​for the ground state State1 and the energy Energy1. In this case, the excitation energy calculation device 201 does not need to 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, similarly to Operation Example 1, it is assumed that the excitation energy calculation device 201 has calculated the energy Energy2 of the first excited state State2. It is also assumed that the excitation energy calculation device 201 has updated the ground state State1 and updated 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, similar to Operation Example 1, calculates a second excited state State 3 by repeatedly performing a specific energy calculation while utilizing the third calculation result table, and calculates the energy Energy3 of the second excited state State 3. The second parameter calculation unit 701 performs the same processing as in Operation Example 1. The second state calculation unit 702 performs the same processing as in Operation Example 1. The second state calculation unit 702 generates candidates representing sets of mutually orthogonal states State 1 to State 3, for example, based on the states State 1 to State 3.

[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 for 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 for 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 the combination of the ground state State1, the first excited state State2(1), and the 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 for 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 for 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 the combination of the ground state State1, the first excited state State2(2), and the 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 projection components for the ground state State1(3) and the first excited state State2 from the second excited state State3. Specifically, the second state calculation unit 702 generates candidate 3 representing the combination of the ground state State1(3), the first excited state State2, and the 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 for the first excited state State2 from the second excited state State3. Specifically, the second state calculation unit 702 fixes the first excited state State2 and generates a ground state State1(4) by subtracting the second excited state State3(4) and the projection components for the first excited state State2 from the ground state State1. Specifically, the second state calculation unit 702 generates a candidate 4 representing the combination of the ground state State1(4), 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 a 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 a 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 combination of the ground state State1(5), the first excited state State2(5), and the second excited state State3.

[0192] Specifically, the second state calculation unit 702 fixes the second excited state State3 and generates a 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 a 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 a candidate 4 representing the combination of the 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 order 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 State 3 so as to satisfy the constraint that the states State 1 to State 3 are orthogonal. When calculating the second excited state State 3, the second optimization calculation unit 503 can improve the accuracy of the ground state State 1 and the first excited state State 2.

[0194] The excitation energy calculation device 201 calculates the Ns-th excited state State Ns Energy Ns It is possible to calculate up to

[0195] In operation example 2, the excitation energy calculation device 201 refers to the ground state State1, the energy Energy1, the first excited state State2, and the energy Energy2 calculated or updated in the same manner as in operation example 1, but this is not limited to this.

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

[0197] Similarly, when Ns≧4, the excitation energy calculation device 201 calculates the excited states from the ground state State 1 to the Ns−1 excited state State Ns-1 From Energy1 to Energy Ns-1 There may be cases where an initial value setting of up to is accepted.

[0198] As shown in Operation Example 1 and Operation Example 2, the excitation energy calculation device 201 calculates the excitation energy in each of the states State 1 to State Ns The Ns excited state State Ns At this time, the excitation energy calculation device 201 calculates the Ns excited state State Ns When calculating each state State1 to State Ns-1 The accuracy can be improved.

[0199] For example, in the conventional method, if the parameters related to the degree of overlap between states included in the objective function are not appropriately selected, the Ns excited state State Ns A conventional method is, for example, Variational Quantum Computation of Excited States. In contrast, the excitation energy calculation device 201 does not use a parameter related to the degree of overlap between states included in the objective function, and therefore can calculate the Ns-th excited state State while reducing the workload on the analyst. Ns can be calculated with high accuracy.

[0200] In addition, for example, in the conventional method, each state State 1 to StateNs Each state State1 to State Ns In response to this, the excitation energy calculation device 201 can calculate the excitation energy of each state State 1 to State Ns can satisfy the constraint that they are orthogonal to each other.

[0201] Furthermore, for example, in the conventional method, when analyzing each of a plurality of excited states in order from the lowest energy, if the excited state in the preceding stage cannot be calculated accurately, the excited state in the subsequent stage cannot be calculated accurately. Nx When calculating each state State1 to State Nx-1 Therefore, the excitation energy calculation device 201 calculates the accuracy of each of the states State 1 to State Ns The entirety of the above can be calculated with high accuracy.

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

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

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

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

[0206] The excitation energy calculation device 201 determines whether or not the Ns-th energy calculation process has been executed (step S1405). If the Ns-th energy calculation process has not been executed (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 the Ns-th energy calculation process has been executed (step S1405: Yes), the excitation energy calculation device 201 ends the entire process.

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

[0208] 15 is a flowchart showing an example of the first energy calculation processing procedure. In FIG. 15, the excitation energy calculation device 201 acquires the upper and lower limits of the parameter P for expressing the ground state S (step S1501). The excitation energy calculation device 201 acquires the upper limit 1 of the number of iterative calculations (step S1502). The excitation energy calculation device 201 proceeds to the processing of step S1503.

[0209] In step S1503, the excitation energy calculation device 201 updates the parameter P so that the energy E of the ground state S decreases (step S1503). The excitation energy calculation device 201 calculates the ground state S based on the parameter P (step S1504). The excitation energy calculation device 201 calculates the energy E of the ground state S based on the calculated ground state S (step S1505).

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

[0211] In step S1507, the excitation energy calculation device 201 outputs the last calculated ground state S and the last calculated energy E of the ground state S (step S1507). The excitation energy calculation device 201 may output the parameter P, the last calculated ground state S, and the last calculated energy E of the ground state S. The excitation energy calculation device 201 ends the first energy calculation process. This allows the excitation energy calculation device 201 to calculate the ground state S and the energy E of the ground state S.

[0212] 16 and 17, an example of a second energy calculation process executed by the excitation energy calculation device 201 will be described. The second energy calculation process is realized by, for example, the CPU 301 shown in FIG. 3, a storage area such as the memory 302 or the storage medium 305, and the network I / F 303.

[0213] 16 and 17 are flowcharts showing an example of the second energy calculation procedure. In Fig. 16, the excitation energy calculation device 201 acquires the ground state S1 and the energy E1 of the ground state S1 (step S1601).

[0214] The excitation energy calculation device 201 acquires the upper and lower limits of the parameter P for expressing the first excited state S (step S1602). The excitation energy calculation device 201 acquires the upper limit 2 of the number of iterative calculations (step S1603). The excitation energy calculation device 201 proceeds to the process of step S1604.

[0215] In step S1604, the excitation energy calculation device 201 updates the parameter P so that the ranking of the energy E of each state up to the first excited state S decreases (step S1604). The excitation energy calculation device 201 calculates the first excited state S based on the parameter P (step S1605). The excitation energy calculation device 201 calculates the energy E of the first excited state S based on the calculated first excited state S (step S1606).

[0216] The excitation energy calculation device 201 calculates another normalized first excited state S' based on the first excited state S so that it is orthogonal to the ground state S (step S1607). The excitation energy calculation device 201 calculates another normalized ground state S' based on the ground state S so that it is orthogonal to the first excited state S (step S1608). The excitation energy calculation device 201 calculates the energy E' of the calculated another first excited state S' (step S1609). The excitation energy calculation device 201 calculates the energy E' of the calculated another ground state S' (step S1610).

[0217] The excitation energy calculation device 201 sets the rank order for set 1 of the energy E of the ground state S and the normalized energy E of another first excited state S (step S1611). The excitation energy calculation device 201 sets the rank order for set 2 of the normalized energy E of another ground state S and the energy E of the first excited state S (step S1612). The excitation energy calculation device 201 proceeds to the process of step S1701 in FIG. 17.

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

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

[0220] In step S1704, the excitation energy calculation device 201 outputs the last calculated ground state S, the energy E of the ground state S, the first excited state S, and the energy E of the first excited state S (step S1704). The excitation energy calculation device 201 may output the parameter P, the ground state S, the energy E of the ground state S, the parameter P, the first excited state S, and the energy E of the first excited state S. The excitation energy calculation device 201 ends the second energy calculation process. This allows the excitation energy calculation device 201 to calculate the first excited state S and the energy E of the first excited state S.

[0221] 18, an example of the procedure for calculating the i-th energy executed by the excitation energy calculation device 201 will be described. The i-th energy calculation process is realized by, for example, the CPU 301, a storage area such as the memory 302 or the storage medium 305, and the network I / F 303 shown in FIG.

[0222] 18 is a flowchart showing an example of the i-th energy calculation procedure. In FIG. 18, the excitation energy calculation device 201 calculates the energy from the first state S1 to the (i-1)-th state S2. i-1 The excitation energy calculation device 201 acquires the energy of each state from the first state S1 to the (i-1)th state S i-1 and the energy E1 of the first state S1 to the (i-1)th state S i-1 Energy E i-1 The energies up to are acquired (step S1801).

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

[0224] In step S1804, the excitation energy calculation device 201 calculates the energy E of the first state S from the energy E of the i-th state S i Energy E i The parameter P i is updated (step S1804).

[0225] The excitation energy calculation device 201 calculates the parameter P i Based on this, the i-th state S i (step S1805). The excitation energy calculation device 201 calculates the calculated i-th state S i Based on this, the i-th state S iEnergy E i (step S1806). For each state, the excitation energy calculation device 201 fixes the state and corrects other states so that the states are orthogonal to each other, thereby identifying candidates representing pairs of states that are orthogonal to each other (step S1807).

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

[0227] The excitation energy calculation apparatus 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 apparatus 201 returns to the process of step S1804. On the other hand, if the number of iterations has exceeded the upper limit i (step S1811: Yes), the excitation energy calculation apparatus 201 proceeds to the process of step S1812.

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

[0229] As described above, the information processing device 100 can calculate an excited state of a calculation target based on parameter values. The information processing device 100 can generate candidates representing pairs of mutually orthogonal states based on the calculated excited state of the calculation target. The information processing device 100 can calculate a pair of energy states for each of the generated candidates. The information processing device 100 can set a ranking for the calculated pair of energy states for each of the candidates such that the closer a point corresponding to the calculated pair of energy states is to the origin in a coordinate system, the higher the ranking. The information processing device 100 can update each state with one of the candidates based on the set ranking. The information processing device 100 can change parameter values ​​so that the updated pair of energy states is higher in the coordinate system. This allows the information processing device 100 to accurately calculate the excited state of the calculation target so as to satisfy the constraint that the states are orthogonal, thereby accurately calculating the energy of the excited state of the calculation target.

[0230] According to the information processing device 100, the ground state can be acquired by repeatedly calculating the ground state based on the parameter values ​​through quantum chemical calculations while changing the parameter values ​​for expressing the ground state. This allows the information processing device 100 to accurately calculate the ground state, which can be used as a reference when calculating the energy of the excited state to be calculated.

[0231] The information processing device 100 can calculate a first excited state having the next lowest energy after the ground state based on the value of a first parameter. The information processing device 100 can generate candidates representing pairs of mutually orthogonal states based on the ground state and the calculated first excited state. The information processing device 100 can calculate a pair of energy states for each of the generated candidates. The information processing device 100 can set a ranking for the calculated pair of energy states for each of the candidates such that the closer a point corresponding to the calculated pair of energy states is to the origin in the first coordinate system, the higher the ranking. The information processing device 100 can update each state with one of the candidates based on the set ranking. The information processing device 100 can change the value of the first parameter so that the updated pair of energy states is higher in the first coordinate system. This allows the information processing device 100 to accurately calculate the first excited state having the next lowest energy after the ground state, and accurately calculate the energy of the first excited state.

[0232] The information processing device 100 can calculate an excited state of a calculation target having the next lowest energy after the excited state calculated immediately before, based on the value of the second parameter. The information processing device 100 can generate candidates representing pairs of mutually orthogonal states based on the ground state and the calculated excited state of the calculation target. The information processing device 100 can calculate a pair of energy states for each of the generated candidates. The information processing device 100 can set a ranking for the calculated pair of energy states for each of the candidates in a second coordinate system such that the closer a point corresponding to the calculated pair of energy states is to the origin, the higher the ranking. The information processing device 100 can update each state with one of the candidates based on the set ranking. The information processing device 100 can change the value of the second parameter so that the updated pair of energy states is higher in the second coordinate system. This allows the information processing device 100 to accurately calculate the excited state of the calculation target and accurately calculate the energy of the excited state of the calculation target.

[0233] According to the information processing device 100, after repeating a specific operation, it is possible to output the last updated energy of each state, thereby making the energy of each state available to the outside.

[0234] According to the information processing device 100, when there is another pair of calculated state energies in the coordinate system that is the same distance from the origin, if the ground state energy is lower than the other pair, it can be ranked higher than the other pair. According to the information processing device 100, when there is another pair of calculated state energies in the coordinate system that is the same distance from the origin, if the ground state energy is higher than the other pair, it can be ranked lower than the other pair. This allows the information processing device 100 to appropriately evaluate the pair of energy states.

[0235] According to the information processing device 100, each status can be updated with one of the candidates with the highest set ranking, thereby enabling the information processing device 100 to appropriately update each status.

[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 increase the ranking of the next energy set calculated for each updated state, thereby enabling the information processing device 100 to change the parameter values ​​in a desirable direction.

[0237] The information processing method described in this embodiment can be realized by executing a prepared program on a computer such as a PC or a workstation. The information processing program described in this embodiment is stored in a computer-readable storage medium and is executed by being read from the storage medium by the computer. Storage media include hard disks, flexible disks, CD (Compact Disc)-ROMs, MO (Magneto Optical Discs), DVDs (Digital Versatile Discs), etc. The information processing program described in this embodiment may also be distributed via a network such as the Internet.

[0238] REFERENCE SIGNS LIST 100 Information processing device 200 Information processing system 201 Excitation energy calculation device 202 Client device 210 Network 300 Bus 301 CPU 302 Memory 303 Network I / F 304 Storage medium I / F 305 Storage medium 400 Energy calculation setting information 401 Energy number 402 Parameter range 403 Calculation count upper limit 500 Control unit 501 Acquisition unit 502 First optimization calculation unit 503 Second optimization calculation unit 504 Output unit 510 Storage unit 601 First parameter calculation unit 602 First state calculation unit 603 First energy calculation unit 604 First judgment unit 701 Second parameter calculation unit 702 Second state calculation unit 703 Second energy calculation unit 704 Second order calculation unit 705 Second judgment unit 800 First calculation result table 801, 802, 803, 804 Vector 900 Second calculation result table 1100 Coordinate system 1101, 1102, 1103, 1104, 1105, 1106, 1107 Points 1300 Output result table

Claims

1. When repeating a specific calculation to calculate each of a plurality of excited states based on the value of a parameter by quantum chemical calculation while changing the value of the parameter for expressing the excited state to be calculated among a plurality of excited states that a substance can take in terms of energy, the method includes: calculating the excited state to be calculated based on the value of the parameter; for each state that the substance can take in terms of energy from the ground state of the substance to the excited state to be calculated based on the calculated excited state to be calculated, fixing the state, and subtracting a projection component for at least one of the states from the other states so that the states are orthogonal to each other, thereby generating candidates representing pairs of the states that are orthogonal to each other; calculating a pair of energies of the states for each of the generated candidates; in a coordinate system including an axis representing the energy of each of the states, setting a rank for the calculated pair of energies of the states for each of the candidates so that the closer the point corresponding to the calculated pair of energies of the states is to the origin, the higher the rank; and updating each of the states with one of the candidates based on the set rank. changing values ​​of the parameters so that the updated energy set of each state is ranked higher in the coordinate system.

2. The information processing program according to claim 1, characterized in that the computer is caused to execute a process of obtaining the ground state by repeating a calculation to calculate the ground state based on the value of the parameter by the quantum chemical calculation while changing the value of the parameter for expressing the ground state.

3. When repeating a first calculation for calculating the first excited state based on the value of the first parameter by the quantum chemical calculation while changing the value of a first parameter for expressing a first excited state having the next lowest energy to the ground state, the first calculation includes: calculating the first excited state based on the value of the first parameter; for each state that the substance can take in terms of energy from the ground state to the first excited state based on the ground state and the calculated first excited state, fixing the state, and subtracting a projection component for at least one of the states from the other states so that the states are orthogonal to each other, thereby generating candidates representing sets of the states that are orthogonal to each other; calculating a set of energies of the states for each of the generated candidates; in a first coordinate system including an axis representing the energies of the states, setting a ranking for the calculated set of energies of the states for each of the candidates so that the closer a point corresponding to the calculated set of energies of the states is to the origin, the higher the ranking; and updating each of the states with one of the candidates based on the set ranking.

3. The information processing program according to claim 2, further comprising: changing a value of the first parameter so that the updated energy set of each state is ranked higher in the first coordinate system.

4. When repeating a second calculation to calculate the excited state of the calculation object based on the value of the second parameter by quantum chemical calculation while changing the value of a second parameter for expressing an excited state of the calculation object having the next lowest energy after the excited state calculated immediately before, the second calculation includes: calculating the excited state of the calculation object based on the value of the second parameter; for each state that the substance can take in terms of energy from the ground state to the excited state of the calculation object based on the ground state and the calculated excited state of the calculation object, fixing the state, and subtracting a projection component for at least one of the states from the other states so that the states are orthogonal to each other, thereby generating candidates representing pairs of the states that are orthogonal to each other; calculating a pair of energies of the states for each of the generated candidates; in a second coordinate system including an axis representing the energy of each of the states, setting a rank for the calculated pair of energies of the states for each of the candidates so that the closer a point corresponding to the calculated pair of energies of the states is to the origin, the higher the rank; and updating each of the states with one of the candidates based on the set rank. The information processing program according to claim 3, characterized in that the program causes a computer to execute a process of changing a value of the second parameter so that the updated energy set of each state is ranked higher in the second coordinate system.

5. The information processing program according to claim 1, characterized in that the information processing program causes the computer to execute a process of outputting the last updated energy of each of the states after repeating the specific calculation.

6. The information processing program according to claim 1, characterized in that the setting process, when there is another pair of calculated energies of each state in the coordinate system that is the same distance from the origin, sets a higher rank than the other pair when the energy of the ground state is lower than the other pair, and sets a lower rank than the other pair when the energy of the ground state is higher than the other pair.

7. The information processing program according to claim 1, characterized in that said updating process updates each of said states with one of said candidates having the highest set rank.

8. The information processing program according to claim 1, characterized in that the process of changing the value of the parameter uses an optimization algorithm to search within a preset range for the parameter value that will give each updated state a higher ranking for the next energy set calculated.

9. When repeating a specific calculation for calculating each of a plurality of excited states based on the value of a parameter by quantum chemical calculation while changing the value of the parameter for expressing the excited state to be calculated among a plurality of excited states that a substance can take in terms of energy, the method includes: calculating the excited state to be calculated based on the value of the parameter; for each state that the substance can take in terms of energy from the ground state of the substance to the excited state to be calculated based on the calculated excited state to be calculated, fixing the state, and subtracting a projection component for at least one of the states from the other states so that the states are orthogonal to each other, thereby generating candidates representing pairs of the states that are orthogonal to each other; calculating a pair of energies of the states for each of the generated candidates; in a coordinate system including an axis representing the energy of each of the states, setting a rank for the calculated pair of energies of the states for each of the candidates so that the closer a point corresponding to the calculated pair of energies of the states is to the origin, the higher the rank; and updating each of the states with one of the candidates based on the set rank. changing the values ​​of the parameters so that the updated energy set of each state is ranked higher in the coordinate system.

10. When repeating a specific calculation for calculating each of a plurality of excited states based on the value of a parameter by quantum chemical calculation while changing the value of the parameter for expressing the excited state to be calculated among a plurality of excited states that a substance can take in terms of energy, the method includes: calculating the excited state to be calculated based on the value of the parameter; for each state that the substance can take in terms of energy from the ground state of the substance to the excited state to be calculated based on the calculated excited state to be calculated, fixing the state, and subtracting a projection component for at least one of the states from the other states so that the states are orthogonal to each other, thereby generating candidates representing pairs of the states that are orthogonal to each other; calculating a pair of energies of the states for each of the generated candidates; in a coordinate system including an axis representing the energy of each of the states, setting a rank for the calculated pair of energies of the states for each of the candidates so that the closer the point corresponding to the calculated pair of energies of the states is to the origin, the higher the rank; and updating each of the states with one of the candidates based on the set rank. and changing values ​​of the parameters so that the updated energy set of each state is ranked higher in the coordinate system.

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