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

Abstract

To reduce the processing time required when performing quantum chemical calculations using molecular restructuring techniques. [Solution] For the first fragment 111, the information processing device 100 calculates the first energy 141 using the result 132 of calculating the first problem 131 using the first Hamiltonian 121 corresponding to the first fragment 111. The information processing device 100 identifies the second fragment 111 corresponding to the second Hamiltonian 122 which is the same as or similar to the first Hamiltonian 121. For the second fragment 111, the information processing device 100 calculates the second energy 142 using the result 132 of calculating the first problem 131. This allows the information processing device 100 to reduce the processing time required when performing quantum chemical calculations to calculate the ground state energy of molecules, for example, in order to analyze the structure or properties of molecules that are candidates for drugs or materials.

Description

[Technical Field]

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

[0002] Traditionally, quantum chemical calculations have been used in fields such as drug discovery and materials development to analyze the structure or properties of molecules that are candidates for drugs or materials. Quantum chemical calculations, for example, calculate the energy of a molecule. This energy can be either ground energy or excitation energy. To reduce the processing load of quantum chemical calculations, there are molecular partitioning methods that divide the molecular structure into multiple fragments, calculate the energy of each fragment, and then integrate them to calculate the molecular energy. Examples of molecular partitioning methods include BE (Bootstrap Embedding) or DMET (Density Matrix Embedding Theory).

[0003] Prior art includes, for example, dividing the target system into fragment units and incorporating approximations using monopoles and dipoles in the calculation of electrostatic forces depending on the distance between fragments. Another technique involves dividing a macromolecular system into fragments in which localized molecular orbitals can be constructed and which have a number of atoms below a predetermined level. [Prior art documents] [Patent Documents]

[0004] [Patent Document 1] Japanese Patent Publication No. 2008-165508 [Patent Document 2] Japanese Patent Publication No. 2008-009706 [Overview of the project] [Problems that the invention aims to solve]

[0005] However, with conventional techniques, even when using molecular decomposition methods, it can be difficult to reduce the processing time required when performing quantum chemical calculations. For example, as the scale of the molecular structure increases, the number of fragments obtained by dividing the molecular structure increases, and the processing time required when performing quantum chemical calculations tends to increase.

[0006] In one aspect, the present invention aims to reduce the processing time required when performing quantum chemical calculations using molecular resolution techniques. [Means for solving the problem]

[0007] According to one embodiment, when calculating the energy of a molecule based on the energy of each of several fragments obtained by dividing the structure of a molecule using a molecular decomposition method, an information processing program, information processing method, and information processing device are proposed that, for a first fragment among the several fragments, a first problem is calculated using a first Hamiltonian corresponding to the first fragment, and a first energy corresponding to the first fragment is calculated using the result of calculating the first problem, and for a second fragment among the several fragments that corresponds to a second Hamiltonian that is the same as or similar to the first Hamiltonian, a second energy corresponding to the second fragment is calculated using the result of calculating the first problem. [Effects of the Invention]

[0008] According to one embodiment, it becomes possible to reduce the processing time required when performing quantum chemical calculations using molecular decomposition methods. [Brief explanation of the drawing]

[0009] [Figure 1] Figure 1 is an explanatory diagram showing one embodiment of the information processing method according to the embodiment. [Figure 2] Figure 2 is an explanatory diagram showing an example of the information processing system 200. [Figure 3] FIG. 3 is a block diagram showing an example hardware configuration of an information processing apparatus 100. [Figure 4] FIG. 4 is a block diagram showing an example functional configuration of the information processing apparatus 100. [Figure 5] FIG. 5 is an explanatory diagram (part 1) showing an example operation of the information processing apparatus 100. [Figure 6] FIG. 6 is an explanatory diagram (part 2) showing an example operation of the information processing apparatus 100. [Figure 7] FIG. 7 is an explanatory diagram showing an example of similarity / dissimilarity determination for an embedded Hamiltonian. [Figure 8] FIG. 8 is an explanatory diagram (part 1) showing an example of an effect. [Figure 9] FIG. 9 is an explanatory diagram (part 2) showing an example of an effect. [Figure 10] FIG. 10 is a flowchart showing an example of an overall processing procedure. [Figure 11] FIG. 11 is a flowchart showing an example of a determination processing procedure. [Figure 12] FIG. 12 is a flowchart showing an example of a calculation processing procedure. MODE FOR CARRYING OUT THE INVENTION

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

[0011] (One Example of the Information Processing Method According to an Embodiment) FIG. 1 is an explanatory diagram showing one example of the information processing method according to an embodiment. The information processing apparatus 100 is a computer for reducing processing time required when performing quantum chemical calculation using a molecular division method. The information processing apparatus 100 is, for example, a server or a PC (Personal Computer).

[0012] Traditionally, quantum chemical calculations have been desirable in fields such as drug discovery and materials development. Quantum chemical calculations involve, for example, calculating the energy of a molecule. This energy can be either ground energy or excitation energy. However, as the size of the molecule increases, the processing time and amount of data required for quantum chemical calculations tend to increase. Size refers to factors such as the number of atoms forming the molecule.

[0013] Therefore, in order to reduce the processing load required when performing quantum chemical calculations, there are molecular partitioning methods that divide the molecular structure into multiple fragments, calculate the energy of each fragment, and then combine them to calculate the molecular energy. Examples of molecular partitioning methods include BE (Bootstrap Embedding) or DMET (Density Matrix Embedding Theory).

[0014] However, even with molecular decomposition techniques, it can be difficult to reduce the processing time required for quantum chemical calculations. For example, as the scale of a molecule increases, the number of fragments obtained by dividing the molecule's structure increases, and the processing time required for quantum chemical calculations tends to increase.

[0015] Therefore, in this embodiment, we will describe an information processing method that can reduce the processing time required when performing quantum chemical calculations using molecular decomposition techniques.

[0016] In Figure 1, the information processing device 100 identifies each of the multiple fragments 111 obtained by dividing the molecular structure 110. The information processing device 100 sets up a Hamiltonian corresponding to each fragment 111. The Hamiltonian includes, for example, a term for the creation and annihilation operator.

[0017] The information processing device 100 calculates the energy of a molecule by calculating and integrating the energy of each fragment 111 using a molecular partitioning method. The information processing device 100 repeats the process of calculating the energy of each fragment 111 until a predetermined termination condition is met, and finally calculates the energy of the molecule by integrating the calculated energies of each fragment 111. In this process, the information processing device 100 calculates the energy of each fragment 111 as shown in (1-1) and (1-2) below.

[0018] (1-1) For the first fragment 111 among the multiple fragments 111, the information processing device 100 calculates the first problem 131 using the first Hamiltonian 121 corresponding to the first fragment 111. The first problem 131 is an eigenvalue problem. The first problem 131 is a calculation process to find the eigenstates corresponding to the wave function by solving the first Hamiltonian 121, for example. The first problem 131 is an intermediate calculation process for calculating the first energy 141 corresponding to the first fragment 111. The information processing device 100 uses the result 132 of the calculation of the first problem 131 to calculate the first energy 141 corresponding to the first fragment 111. The information processing device 100 calculates the reduced density matrix based on the eigenstates, for example, and calculates the first energy 141 corresponding to the first fragment 111 based on the calculated reduced density matrix. This allows the information processing device 100 to appropriately calculate the energy corresponding to at least one of the multiple fragments 111.

[0019] (1-2) The information processing device 100 identifies a second fragment 111 from among the multiple fragments 111 that corresponds to a second Hamiltonian 122 that is identical or similar to the first Hamiltonian 121. For example, the information processing device 100 identifies a second fragment 111 that corresponds to a second Hamiltonian 122 in which all terms of the creation and annihilation operators match those of the first Hamiltonian 121, and the coefficients of the identical terms of the first Hamiltonian 121 are identical or similar. In this way, the information processing device 100 can identify a second fragment 111 that is considered to have similar properties to the first fragment 111.

[0020] For the identified second fragment 111, the information processing device 100 calculates the second energy 142 corresponding to the second fragment 111 using the result 132 obtained from calculating the first problem 131, without calculating the second problem using the second Hamiltonian 122. For example, the information processing device 100 calculates a reduced density matrix based on the eigenstates which are the result 132 obtained from calculating the first problem 131, and then calculates the second energy 142 corresponding to the second fragment 111 based on the calculated reduced density matrix.

[0021] This allows the information processing device 100 to reduce the processing time and processing load required when calculating the second energy 142 corresponding to the second fragment 111. In this way, the information processing device 100 can reduce the processing time required when performing quantum chemical calculations using molecular decomposition methods.

[0022] Here, we have described the case where the functions of the information processing device 100 are realized by a single computer, but this is not the only case. For example, the functions of the information processing device 100 may be realized through the collaboration of multiple computers. For example, the functions of the information processing device 100 may be realized on the cloud.

[0023] (An example of information processing system 200) Next, using Figure 2, we will describe an example of an information processing system 200 to which the information processing device 100 shown in Figure 1 is applied.

[0024] Figure 2 is an explanatory diagram showing an example of an information processing system 200. In Figure 2, the information processing system 200 includes an information processing device 100, one or more chemical calculation devices 201, and one or more client devices 202.

[0025] In the information processing system 200, the information processing device 100 and the chemical calculation device 201 are connected via a wired or wireless network 210. The network 210 is, for example, a LAN (Local Area Network), a WAN (Wide Area Network), or the Internet. In the information processing system 200, the information processing device 100 and the client device 202 are connected via a wired or wireless network 210.

[0026] The information processing device 100 is a computer for performing quantum chemical calculations. The information processing device 100 receives a processing request that requests to perform quantum chemical calculations on a target molecule using a molecular partitioning method. The molecular partitioning method is, for example, DMET. The quantum chemical calculation includes, for example, calculating the energy of the target molecule. The energy is, for example, the ground energy or the excitation energy.

[0027] A processing request may include, for example, structural information indicating the structure of the target molecule. This structural information may include, for example, the coordinates of each of the multiple atoms that make up the target molecule. The structural information may also include, for example, the types of each of the multiple atoms that make up the target molecule. A processing request may also include, for example, a number of divisions indicating how many fragments the structure of the target molecule should be divided into. The number of divisions may be, for example, pre-set by the user.

[0028] The information processing device 100 identifies the structure of the target molecule based on the structural information included in the processing request. The information processing device 100 divides the identified structure of the target molecule into multiple fragments equal to the number of divisions, thereby generating fragment information representing each fragment. Based on the fragment information, the information processing device 100 performs quantum chemical calculations to calculate the energy of the target molecule by extending DMET.

[0029] The information processing device 100 repeatedly performs a series of processes, for example, to calculate the energy of each fragment, until a predetermined termination condition is met. The predetermined termination condition is, for example, that the sum of the number of atoms in each fragment matches the number of atoms in the molecule.

[0030] The series of operations includes, for example, a first operation which involves calculating a first problem using a first Hamiltonian corresponding to a first fragment, and using the results of calculating the first problem to calculate a first energy corresponding to the first fragment. The first problem is, for example, an eigenvalue problem. The first problem is, for example, a computational operation which finds the eigenstates corresponding to the wave function by solving the first Hamiltonian. The series of operations includes, for example, a second operation which involves using the results of calculating the first problem to calculate a second energy corresponding to a second fragment that corresponds to a second Hamiltonian that is identical or similar to the first Hamiltonian.

[0031] The series of processes includes, for example, a third process of updating the Hamiltonian of each fragment if a predetermined termination condition is not met when the energy of each fragment is calculated. The information processing device 100 may perform the series of processes in cooperation with, for example, the chemical calculation device 201. Specifically, the information processing device 100 performs the first process in cooperation with the chemical calculation device 201 by controlling the chemical calculation device 201 to solve the first problem.

[0032] The information processing device 100 calculates the energy of the target molecule based on the energy of each fragment calculated last, when predetermined termination conditions are met. The information processing device 100 outputs the calculated energy of the target molecule as a result of performing quantum chemical calculations on the target molecule. Output formats include, for example, display on a screen, print to a printer, transmit to another computer, or store in a memory area. The other computer is, for example, a client device 202. The information processing device 100 may also output the calculated energy of the target molecule as a result of performing quantum chemical calculations on the target molecule so that the user can refer to it. The information processing device 100 is, for example, a server or a PC.

[0033] The chemical calculation device 201 is a computer that performs quantum chemical calculations on molecules. The chemical calculation device 201 calculates a first problem according to the control of the information processing device 100. The chemical calculation device 201 may, for example, cooperate with other chemical calculation devices 201 to calculate the first problem. The chemical calculation device 201 transmits the result of calculating the first problem to the information processing device 100. The chemical calculation device 201 is, for example, a server or a PC. The chemical calculation device 201 may have a quantum simulator. The chemical calculation device 201 may be, for example, a physical quantum computer.

[0034] The client device 202 is a computer used by a user who wishes to perform quantum chemical calculations on a target molecule. The user is, for example, a worker. In response to the user's input, the client device 202 generates a processing request that requests to perform quantum chemical calculations on the target molecule using a molecular partitioning method. In response to the user's input, the client device 202 obtains structural information indicating the structure of the target molecule. The client device 202 generates a processing request that includes structural information indicating the structure of the target molecule.

[0035] The client device 202 transmits the generated processing request to the information processing device 100. The client device 202 receives the results of the quantum chemical calculation performed on the target molecule from the information processing device 100. The client device 202 outputs the results of the quantum chemical calculation performed on the target molecule so that the user can refer to them. The client device 202 may be, for example, a PC, a tablet terminal, or a smartphone.

[0036] This explanation describes a case where the information processing device 100 is a different device from the chemical calculation device 201, but it is not limited to this case. For example, the information processing device 100 may have the functionality of a chemical calculation device 201 and may operate as a chemical calculation device 201. In this case, the information processing system 200 does not need to include a chemical calculation device 201.

[0037] This explanation describes a case where the information processing device 100 is a different device from the client device 202, but it is not limited to this case. For example, the information processing device 100 may have the functionality of a client device 202 and may operate as a client device 202. In this case, the information processing system 200 does not need to include a client device 202.

[0038] (Example of hardware configuration of information processing device 100) Next, an example of the hardware configuration of the information processing device 100 will be described using Figure 3.

[0039] Figure 3 is a block diagram showing an example of the hardware configuration of the information processing device 100. In Figure 3, the information processing device 100 includes a CPU (Central Processing Unit) 301, a memory 302, and a network interface 303. The information processing device 100 also includes a recording medium interface 304, a recording medium 305, a display 306, and an input device 307. Each component is connected by a bus 300.

[0040] Here, the CPU 301 is responsible for the overall control of the information processing device 100. The memory 302 includes, for example, ROM (Read Only Memory), RAM (Random Access Memory), and flash ROM. Specifically, for example, flash ROM and ROM store various programs, and RAM is used as the work area for the CPU 301. Programs stored in memory 302 are loaded into the CPU 301, causing the CPU 301 to execute the coded processes.

[0041] The network interface 303 is connected to network 210 via a communication line, and then connects to other computers via network 210. The network interface 303 manages the internal interface with network 210 and controls the input and output of data from other computers. The network interface 303 is, for example, a modem or a LAN adapter.

[0042] The recording medium interface (I / F) 304 controls the reading and writing of data to the recording medium 305 according to the control of the CPU 301. The recording medium interface (I / F) 304 is, for example, a disk drive, an SSD (Solid State Drive), or a USB (Universal Serial Bus) port. The recording medium 305 is a non-volatile memory that stores the data written under the control of the recording medium interface (I / F) 304. The recording medium 305 is, for example, a disk, semiconductor memory, or USB memory. The recording medium 305 may be detachable from the information processing device 100.

[0043] Display 306 displays data such as cursors, icons, toolboxes, documents, images, or functional information. Display 306 is, for example, a CRT (Cathode Ray Tube), a liquid crystal display, or an organic EL (Electroluminescence) display. Input device 307 has keys for inputting characters, numbers, or various instructions, and performs data input. Input device 307 is, for example, a keyboard or a mouse. Input device 307 may also be, for example, a touch panel input pad or a numeric keypad.

[0044] The information processing device 100 may have, in addition to the components described above, a camera, for example. Furthermore, the information processing device 100 may have, in addition to the components described above, a printer, scanner, microphone, or speaker, for example. Also, the information processing device 100 may have multiple recording medium interfaces 304 and recording mediums 305, for example. Furthermore, the information processing device 100 does not necessarily have, for example, a display 306 or an input device 307. Also, the information processing device 100 does not necessarily have, for example, recording medium interfaces 304 and recording mediums 305.

[0045] (Example hardware configuration of chemical calculation system 201) The hardware configuration example of the chemical calculation device 201 is specifically the same as the hardware configuration example of the information processing device 100 shown in Figure 3, so a detailed explanation is omitted.

[0046] (Example hardware configuration for client device 202) The hardware configuration example for client device 202 is specifically the same as the hardware configuration example for information processing device 100 shown in Figure 3, so a detailed explanation is omitted.

[0047] (Example of the functional configuration of the information processing device 100) Next, an example of the functional configuration of the information processing device 100 will be described using Figure 4.

[0048] Figure 4 is a block diagram showing an example of the functional configuration of the information processing device 100. The information processing device 100 includes a storage unit 400, an acquisition unit 401, a division unit 402, an iteration unit 403, and an output unit 404. The iteration unit 403 includes a classification unit 411, a first calculation unit 412, and a second calculation unit 413.

[0049] The storage unit 400 is implemented by a storage area such as the memory 302 or recording medium 305 shown in Figure 3. The following description will focus on the case where the storage unit 400 is included in the information processing device 100, but is not limited to this case. For example, the storage unit 400 may be included in a device different from the information processing device 100, and the contents of the storage unit 400 may be accessible from the information processing device 100.

[0050] The acquisition unit 401 to the output unit 404 function as an example of a control unit. Specifically, the acquisition unit 401 to the output unit 404 realize their functions, for example, by having the CPU 301 execute a program stored in a storage area such as the memory 302 or recording medium 305 shown in Figure 3, or by using the network interface 303. The processing results of each functional unit are stored in a storage area such as the memory 302 or recording medium 305 shown in Figure 3.

[0051] The storage unit 400 stores various types of information that are referenced or updated during processing of each functional unit. For example, the storage unit 400 stores structural information that shows the structure of the target molecule. The structural information includes, for example, the coordinates of each of the multiple atoms that make up the target molecule. The structural information includes, for example, the types of each of the multiple atoms that make up the target molecule. The structural information includes, for example, the index of each of the multiple atoms that make up the target molecule. The structural information is acquired, for example, by the acquisition unit 401. The structural information may be pre-set by, for example, the user.

[0052] The memory unit 400 stores, for example, a basis set. A basis set is a set of functions that represent molecular orbitals. Examples of basis sets include cc-pV5Z, cc-pVQZ, cc-pVTZ, cc-pVDZ, or STO-3G. The basis set is acquired, for example, by the acquisition unit 401. The basis set may be pre-set by the user, for example.

[0053] The memory unit 400 stores, for example, the number of divisions. The number of divisions indicates, for example, how many fragments the structure of the target molecule will be divided into. The number of divisions is, for example, the number of fragments. The number of divisions is acquired, for example, by the acquisition unit 401. The number of divisions may be set in advance by the user, for example.

[0054] The storage unit 400 stores fragment information, for example, indicating each of the multiple fragments obtained by dividing the structure of the target molecule. The fragment information includes, for example, the index of each atom belonging to the fragment from among the multiple atoms that make up the target molecule. The fragment information is generated, for example, by the division unit 402. The fragment information may be acquired, for example, by the acquisition unit 401. The fragment information may be pre-set, for example, by the user.

[0055] The acquisition unit 401 acquires various types of information used in the processing of each functional unit. The acquisition unit 401 stores the acquired information in the storage unit 400 or outputs it to each functional unit. The acquisition unit 401 may also output the information stored in the storage unit 400 to each functional unit. The acquisition unit 401 acquires various types of information, for example, based on user input. The acquisition unit 401 may also receive various types of information from a device other than the information processing device 100, for example.

[0056] The acquisition unit 401 acquires, for example, a processing request that requests to perform quantum chemical calculations on a target molecule. The processing request may include, for example, structural information. The processing request may include, for example, a basis set. The processing request may include, for example, the number of divisions. The processing request may include, for example, fragment information. Specifically, the acquisition unit 401 acquires a processing request by accepting the input of a processing request based on user operation input. Specifically, the acquisition unit 401 may acquire a processing request by receiving a processing request from another computer. The other computer is, for example, a client device 202.

[0057] The acquisition unit 401 acquires structural information, for example. Specifically, the acquisition unit 401 acquires structural information by receiving input of structural information based on user operation input. Specifically, the acquisition unit 401 may acquire structural information by receiving structural information from another computer. The other computer is, for example, a client device 202.

[0058] The acquisition unit 401 acquires, for example, a basis function set. Specifically, the acquisition unit 401 acquires a basis function set by receiving input of a basis function set based on user operation input. Specifically, the acquisition unit 401 may acquire a basis function set by receiving a basis function set from another computer. The other computer is, for example, a client device 202.

[0059] The acquisition unit 401 acquires, for example, the number of divisions. Specifically, the acquisition unit 401 acquires the number of divisions by accepting input of the number of divisions based on user operation input. Specifically, the acquisition unit 401 may acquire the number of divisions by receiving the number of divisions from another computer. The other computer is, for example, the client device 202.

[0060] The acquisition unit 401 acquires fragment information, for example. Specifically, the acquisition unit 401 acquires fragment information by receiving fragment information input based on user operation input. Specifically, the acquisition unit 401 may acquire fragment information by receiving fragment information from another computer. The other computer is, for example, a client device 202.

[0061] The acquisition unit 401 may receive a start trigger to initiate processing in any of the functional units. A start trigger may be, for example, a predetermined operation input by a user. A start trigger may also be, for example, the receipt of predetermined information from another computer. A start trigger may also be, for example, the output of predetermined information by any of the functional units. The acquisition unit 401 accepts, for example, the acquisition of a processing request as a start trigger to initiate processing in the division unit 402 and the iteration unit 403.

[0062] The splitting unit 402 generates fragment information for each fragment by dividing the structure of the target molecule into multiple fragments equal to the number of divisions obtained by the acquisition unit 401, based on the structural information acquired by the acquisition unit 401. For example, the splitting unit 402 divides the structure of the target molecule into multiple fragments such that each fragment contains an atom other than hydrogen and a hydrogen atom directly connected to that atom. This allows the splitting unit 402 to reduce the workload on the user when generating fragment information.

[0063] The iterative unit 403 calculates the energy of the target molecule based on the energy of each of the multiple fragments obtained by dividing the structure of the target molecule using a molecular decomposition method. Examples of molecular decomposition methods include BE or DMET. The iterative unit 403 sets a Hamiltonian corresponding to each of the multiple fragments based on structural information, basis set, and fragment information.

[0064] The iterative unit 403 repeatedly performs a series of processes by, for example, the classification unit 411, the first calculation unit 412, and the second calculation unit 413 until a predetermined termination condition is met. The predetermined termination condition is, for example, set in advance by the user. The predetermined termination condition is, for example, that the sum of the number of atoms in each fragment matches the number of atoms in the molecule. This allows the iterative unit 403 to perform quantum chemical calculations to calculate the energy of the target molecule.

[0065] The classification unit 411 classifies multiple fragments into multiple groups based on the fragment information. For example, the classification unit 411 calculates an index value for the degree of similarity between Hamiltonians corresponding to combinations of two different fragments. For example, a smaller index value indicates a greater degree of similarity. For example, a larger index value may also indicate a greater degree of similarity.

[0066] Specifically, the classification unit 411 identifies pairs of fragments from among multiple fragments that correspond to Hamiltonians whose creation and annihilation operators match in all terms. Specifically, the classification unit 411 calculates an index value for the degree of similarity between the Hamiltonians corresponding to the identified pair based on the absolute difference of the coefficients relating to the same terms in the Hamiltonians corresponding to the identified pair. The index value is, for example, a statistical value of the absolute difference. The statistical value is, for example, the maximum value, minimum value, mean, mode, or median. Here, a smaller index value indicates a greater degree of similarity.

[0067] The classification unit 411 classifies multiple fragments into multiple groups, for example, based on the calculated index value, such that pairs of different fragments corresponding to identical or similar Hamiltonians belong to the same group. Specifically, the classification unit 411 classifies multiple fragments into multiple groups such that pairs of fragments whose calculated index values ​​fall within a predetermined range belong to the same group. For example, if a smaller index value indicates a greater degree of similarity, the predetermined range is specifically below a threshold. The threshold is set in advance by the user, for example.

[0068] This allows the classification unit 411 to identify groups of fragments that have similar properties with respect to the Hamiltonian. The classification unit 411 can then obtain guidelines to reduce the processing time required when calculating the energy of each fragment.

[0069] The first calculation unit 412 calculates a first problem for the first fragment among multiple fragments, using the first Hamiltonian corresponding to the first fragment. The first problem is, for example, an eigenvalue problem. The first problem is a calculation process to find the eigenstates corresponding to the wave function by solving the first Hamiltonian. The first problem is an intermediate calculation process to calculate the first energy corresponding to the first fragment. For the first fragment, the first calculation unit 412 uses the result of calculating the first problem to calculate the first energy corresponding to the first fragment.

[0070] The first calculation unit 412, for example, selects one of the fragments belonging to each of the multiple groups classified by the classification unit 411 as the first fragment. For each group, the first calculation unit 412 calculates a first problem using the first Hamiltonian corresponding to the selected first fragment belonging to that group. For each group, the first calculation unit 412 calculates a first energy corresponding to the first fragment using the result of calculating the first problem.

[0071] As a result, the first calculation unit 412 can appropriately calculate the first energy corresponding to at least one of the first fragments belonging to each group. Furthermore, the first calculation unit 412 can store the results of the calculation of the first problem, which can be reused when calculating the second energy corresponding to each of the second fragments belonging to each group other than the first fragment.

[0072] The second calculation unit 413 calculates the second energy corresponding to the second fragment among the multiple fragments, using the result of the calculation of the first problem. The second fragment is the fragment among the multiple fragments that corresponds to a second Hamiltonian that is identical or similar to the first Hamiltonian.

[0073] The second calculation unit 413, for example, for each of the multiple groups classified by the classification unit 411, selects each fragment belonging to that group other than the first fragment selected by the first calculation unit 412 as a second fragment. For each group, the second calculation unit 413, for example, for each selected second fragment belonging to that group, uses the results of the first problem calculation performed by the first calculation unit 412 to calculate the second energy corresponding to the second fragment.

[0074] As a result, the second calculation unit 413 can appropriately calculate the second energy corresponding to each second fragment belonging to each group. By reusing the results of the calculation of the first problem, the second calculation unit 413 can reduce the processing time and processing load required when calculating the second energy corresponding to each second fragment.

[0075] The iterative unit 403 calculates the energy corresponding to the target molecule based on the energies corresponding to each fragment calculated by the first calculation unit 412 and the second calculation unit 413. For example, the iterative unit 403 calculates the sum of the energies corresponding to each calculated fragment as the energy corresponding to the target molecule. This allows the iterative unit 403 to appropriately calculate the energy of the target molecule.

[0076] The iterative unit 403 determines whether the termination condition is met when the first calculation unit 412 and the second calculation unit 413 have calculated the energy corresponding to each fragment. The termination condition is, for example, that the sum of the number of atoms corresponding to each fragment matches the number of atoms corresponding to the target molecule. This allows the iterative unit 403 to determine whether it has finished appropriately calculating the energy corresponding to each fragment.

[0077] The termination condition may be, for example, that the statistical value of the change in the energy of each fragment calculated this time compared to the energy of each fragment calculated last time is less than or equal to a threshold. The threshold can be, for example, pre-set by the user. The statistical value can be, for example, the maximum value, minimum value, mean value, mode value, or median value.

[0078] The iterative unit 403 updates the Hamiltonian corresponding to each fragment if the termination condition is not met. This allows the iterative unit 403 to optimize the Hamiltonian corresponding to each fragment. The iterative unit 403 can then recalculate the energy corresponding to each fragment.

[0079] The iterative unit 403 re-executes the series of processes performed by the classification unit 411, the first calculation unit 412, and the second calculation unit 413 in accordance with the updates to the Hamiltonian corresponding to each fragment. This allows the iterative unit 403 to optimize the energy corresponding to each fragment.

[0080] The output unit 404 outputs the processing result of at least one of the functional units. The output format can be, for example, display on a screen, print to a printer, transmit to an external device via the network interface 303, or store in a storage area such as the memory 302 or recording medium 305. This allows the output unit 404 to notify the user of the processing result of at least one of the functional units, thereby improving the usability of the information processing device 100.

[0081] The output unit 404 outputs, for example, the energy corresponding to the target molecule calculated by the iteration unit 403. Specifically, the output unit 404 outputs the energy corresponding to the target molecule in a way that is accessible to the user. Specifically, the output unit 404 may transmit the energy corresponding to the target molecule to another computer. The other computer may be, for example, a client device 202. This allows the output unit 404 to make the energy corresponding to the target molecule accessible externally.

[0082] The output unit 404 outputs, for example, the energy corresponding to each fragment calculated by the iteration unit 403. Specifically, the output unit 404 outputs the energy corresponding to each fragment in a way that is accessible to the user. Specifically, the output unit 404 may transmit the energy corresponding to each fragment to another computer, such as a client device 202. This allows the output unit 404 to make the energy corresponding to each fragment accessible externally.

[0083] Here, we have described a case in which the information processing device 100 includes an acquisition unit 401, a division unit 402, an iteration unit 403, and an output unit 404, but it is not limited to this. For example, the information processing device 100 may not include any of the functional units. Specifically, the information processing device 100 may not include the division unit 402. In this case, the information processing device 100 may cooperate with another computer that operates as the division unit 402. The other computer may be, for example, a chemical calculation device 201.

[0084] Here, we have described a case in which the classification unit 411 classifies multiple fragments into multiple groups, and then the first calculation unit 412 calculates a first energy corresponding to a first fragment, but the system is not limited to this case. For example, after the first calculation unit 412 calculates a first energy corresponding to a first fragment, the classification unit 411 may identify a second fragment whose Hamiltonian is the same as or similar to that of the first fragment.

[0085] (Example of operation of the information processing device 100) Next, an example of the operation of the information processing device 100 will be described using Figures 5 and 6. In Figures 5 and 6, the information processing device 100 calculates the energy corresponding to the target molecule using DMET. The target molecule is, for example, a chain-linked hydrogen cluster.

[0086] Figures 5 and 6 are explanatory diagrams illustrating an example of the operation of the information processing device 100. In Figure 5, the information processing device 100 divides the structure 500 of the target molecule into multiple fragments. In the example in Figure 5, the multiple fragments specifically include fragment A and fragment B.

[0087] The information processing device 100 sets the embedded Hamiltonian corresponding to each fragment. In the example in Figure 5, the information processing device 100 specifically sets the embedded Hamiltonian H^ corresponding to fragment A. A The information processing device 100 sets the embedded Hamiltonian H^ corresponding to fragment B. B Set this. Here, for convenience, "H" with a "^" above it may be written as "H^".

[0088] An embedded Hamiltonian is formed by multiple terms relating to creation and annihilation operators, and coefficients relating to each of those terms. The square brackets [] in an embedded Hamiltonian represent terms relating to creation and annihilation operators. The values ​​preceding the square brackets [] in an embedded Hamiltonian represent the coefficients relating to those terms. Here, it is considered that embedded Hamiltonians that have the same multiple terms and similar coefficients relating to those terms will yield similar results when calculating eigenvalue problems using each embedded Hamiltonian.

[0089] The information processing device 100 utilizes the above properties to reduce the processing time required when performing quantum chemical calculations to calculate the energy corresponding to the target molecule using DMET. For example, when calculating the energy corresponding to one of two fragments corresponding to identical or similar embedded Hamiltonians, the information processing device 100 reuses the intermediate calculation results when calculating the energy corresponding to the other fragment. Now, let's move on to the explanation of Figure 6.

[0090] In FIG. 6, (6-1) the information processing apparatus 100 classifies a plurality of fragments into a plurality of groups based on the embedded Hamiltonian corresponding to each fragment. For example, the information processing apparatus 100 performs similarity determination on embedded Hamiltonians, and identifies identical or similar embedded Hamiltonians. An example of similarity determination for embedded Hamiltonians will be described later with reference to FIG. 7.

[0091] For example, the information processing apparatus 100 classifies a plurality of fragments into a plurality of groups such that combinations of two different fragments corresponding to the identified identical or similar embedded Hamiltonians belong to the same group. In the example of FIG. 6, it is assumed that the information processing apparatus 100 specifically classifies the plurality of fragments into the plurality of groups such that the combination of fragment A and fragment B belongs to the same group. Here, the description proceeds to FIG. 7.

[0092] FIG. 7 is an explanatory diagram showing an example of similarity determination for embedded Hamiltonians. In FIG. 7, the information processing apparatus 100 obtains the embedded Hamiltonian H^ corresponding to fragment A A and the embedded Hamiltonian H^ corresponding to fragment B B , and performs similarity determination between them.

[0093] (7-1) The information processing apparatus 100 compares the embedded Hamiltonian H^ A with the embedded Hamiltonian H^ B to determine whether all terms of creation and annihilation operators are common. If at least any term of the creation and annihilation operators is not common, the information processing apparatus 100 determines that the embedded Hamiltonian H^ A and the embedded Hamiltonian H^ B are not similar. In the example of FIG. 7, it is assumed that the information processing apparatus 100 specifically determines that all terms of creation and annihilation operators are common between the embedded Hamiltonian H^ A and the embedded Hamiltonian H^ B described above.

[0094] (7-2) The information processing device 100 has an embedded Hamiltonian H^ if all terms of the creation and annihilation operators are common. A And, the embedded Hamiltonian H^ B With respect to this, the maximum value of the absolute difference of the coefficients applied to each term of the same creation and annihilation operator is calculated. The maximum value is, for example, 0.036. If the calculated maximum value is greater than or equal to the threshold, the information processing device 100 calculates the embedded Hamiltonian H^ A And, the embedded Hamiltonian H^ B It is determined that they are not similar.

[0095] On the other hand, if the calculated maximum value is less than the threshold, the information processing device 100 will use the embedded Hamiltonian H^ A And, the embedded Hamiltonian H^ B It is determined that they are similar. In the example in Figure 7, the information processing device 100 specifically determines the embedded Hamiltonian H^ A And, the embedded Hamiltonian H^ B Let's assume that it was determined that they are similar. Now, let's return to the explanation of Figure 6.

[0096] (6-2) The information processing device 100 calculates the energy corresponding to any fragment belonging to each group. The information processing device 100 uses the intermediate calculation results obtained when calculating the energy corresponding to any fragment belonging to each group to calculate the energy corresponding to each other fragment belonging to that group.

[0097] In the example in Figure 6, the information processing device 100 specifically calculates the embedded Hamiltonian H^ based on the structure 610 of fragment A and the bus trajectory 611 of fragment A. A The eigenvalue problem is calculated using the embedded Hamiltonian H^ A Based on the results of calculating the eigenvalue problem using the method, the 1,2-RDM is calculated. Specifically, the information processing device 100 calculates the energy E corresponding to fragment A based on the calculated 1,2-RDM.frag and the number of atoms N frag elec Calculate.

[0098] Specifically, with respect to fragment B, which belongs to the same group as fragment A, the information processing device 100 calculates the embedded Hamiltonian H^ based on the structure 620 of fragment B and the bus trajectory 621. B This avoids the need to calculate the eigenvalue problem using the embedded Hamiltonian H^. Specifically, the information processing device 100 calculates the embedded Hamiltonian H^ with respect to fragment B. A The 1,2-RDM is calculated by reusing the results of the eigenvalue problem calculated using the above method. Specifically, the information processing device 100 calculates the energy E corresponding to fragment B based on the calculated 1,2-RDM. frag and the number of atoms N frag elec Calculate.

[0099] (6-3) The information processing device 100 determines whether or not the termination condition is met. The termination condition is that the sum of the number of atoms in each fragment matches the number of atoms in the target molecule. If the termination condition is not met, the information processing device 100 updates the penalty value for the embedded Hamiltonian corresponding to each fragment and updates the embedded Hamiltonian corresponding to each fragment based on the penalty value.

[0100] If the embedded Hamiltonian corresponding to each fragment is updated, the information processing device 100 re-executes the series of processes described in (6-1) and (6-2) above. If the termination condition is met, the information processing device 100 calculates and outputs the energy corresponding to the target molecule by adding up the energies corresponding to each fragment.

[0101] This allows the information processing device 100 to appropriately calculate the energy corresponding to the target molecule. Furthermore, the information processing device 100 can reduce the processing time required when performing quantum chemical calculations to calculate the energy corresponding to the target molecule. Next, we will move on to explaining Figures 8 and 9, and describe an example of the effects of the information processing device 100.

[0102] Figures 8 and 9 are explanatory diagrams illustrating an example of the effect. In Figure 8, when the threshold values ​​for similarity determination are 0, 0.05, 0.1, and 0.3, the information processing device 100 calculates the energy corresponding to the target molecule C3H8 using BE with VQE applied.

[0103] In contrast, the horizontal axis of Graph 800 represents the cases where the similarity determination threshold is 0, 0.05, 0.1, and 0.3, respectively. The parentheses on the horizontal axis of Graph 800 represent the number of fragments for which the eigenvalue problem was omitted without calculation, depending on the similarity determination. The vertical axis of Graph 800 represents the accuracy of the energy. Specifically, the vertical axis of Graph 800 represents the error with the energy corresponding to the target molecule C3H8 calculated by FCI. Next, we will move on to the explanation of Figure 9.

[0104] In Figure 9, when the threshold values ​​for similarity determination are 0, 0.05, 0.1, and 0.3, the information processing device 100 calculates the energy corresponding to the target molecule C3H8 using BE with CCSD applied.

[0105] In contrast, the horizontal axis of Graph 900 represents the cases where the similarity determination threshold is 0, 0.05, 0.1, and 0.3, respectively. The parentheses on the horizontal axis of Graph 900 represent the number of fragments for which the eigenvalue problem was omitted without calculation, depending on the similarity determination. The vertical axis of Graph 900 represents the accuracy of the energy. Specifically, the vertical axis of Graph 900 represents the error with the energy corresponding to the target molecule C3H8 calculated by FCI.

[0106] As shown in Graphs 800 and 900, the information processing device 100 can reduce the processing time required when performing quantum chemical calculations while maintaining the accuracy of the energy corresponding to the target molecule C3H8, by appropriately setting the threshold for similarity determination.

[0107] (Overall processing procedure) Next, an example of the overall processing procedure executed by the information processing device 100 will be described using Figure 10. The overall processing is realized, for example, by the CPU 301 shown in Figure 3, storage areas such as memory 302 and recording medium 305, and network I / F 303.

[0108] Figure 10 is a flowchart illustrating an example of the overall processing procedure. In Figure 10, the information processing device 100 calculates the 1-RDM corresponding to the molecule (step S1001). Next, the information processing device 100 divides the molecule into multiple fragments (step S1002). Then, the information processing device 100 generates Hamiltonians corresponding to each fragment (step S1003).

[0109] Next, the information processing device 100 classifies the multiple fragments into multiple groups by executing a determination process described later in Figure 11 (step S1004). Then, the information processing device 100 calculates the energy corresponding to each fragment by executing a calculation process described later in Figure 12 (step S1005).

[0110] Next, the information processing device 100 calculates the energy corresponding to the molecule by integrating the energies corresponding to each fragment (step S1006). Then, the information processing device 100 determines whether the sum of the number of atoms corresponding to each fragment matches the number of atoms corresponding to the molecule (step S1007).

[0111] If there is no match (step S1007: No), the information processing device 100 updates the penalty value (step S1008) and returns to the process in step S1003. On the other hand, if there is a match (step S1007: Yes), the information processing device 100 outputs the energy and number of atoms corresponding to the molecule (step S1009) and terminates the entire process. This allows the information processing device 100 to perform quantum chemical calculations.

[0112] (Decision Processing Procedure) Next, an example of a determination process procedure executed by the information processing device 100 will be described using Figure 11. The determination process is implemented, for example, by the CPU 301 shown in Figure 3, storage areas such as memory 302 and recording medium 305, and network I / F 303.

[0113] Figure 11 is a flowchart of an example of a determination process procedure. In Figure 11, the information processing device 100 identifies combinations of fragments that have the same creation / annihilation operator term from among multiple fragments (step S1101). Then, for each identified combination, the information processing device 100 calculates the maximum value of the absolute difference between the coefficients of the same creation / annihilation operator terms (step S1102).

[0114] Next, the information processing device 100 classifies the multiple fragments into multiple groups such that combinations whose calculated maximum value is less than or equal to a threshold belong to the same group (step S1103). Then, the information processing device 100 terminates the determination process. In this way, the information processing device 100 can group fragments that have similar properties.

[0115] (Calculation process procedure) Next, an example of a calculation process performed by the information processing device 100 will be explained using Figure 12. The calculation process is realized, for example, by the CPU 301 shown in Figure 3, storage areas such as memory 302 and recording medium 305, and network I / F 303.

[0116] FIG. 12 is a flowchart illustrating an example of a calculation processing procedure. In FIG. 12, the information processing apparatus 100 selects the leading fragment of an i-th group from among a plurality of groups (step S1201). For example, the initial value of i is 1. For example, i is initialized each time calculation processing is performed.

[0117] Next, the information processing apparatus 100 calculates an eigenvalue problem using the Hamiltonian corresponding to the selected leading fragment (step S1202). Then, the information processing apparatus 100 calculates a 1,2-RDM corresponding to the selected leading fragment based on a result obtained by calculating the eigenvalue problem using the Hamiltonian corresponding to the leading fragment (step S1203).

[0118] Next, the information processing apparatus 100 calculates energy and the number of atoms corresponding to the selected leading fragment based on the 1,2-RDM (step S1204). Then, the information processing apparatus 100 determines whether or not i≧N holds (step S1205). For example, N is the total number of groups.

[0119] Here, when i<N holds (step S1205: No), the information processing apparatus 100 increments i and returns to the processing of step S1201. When i≧N holds (step S1205: Yes), the information processing apparatus 100 proceeds to the processing of step S1206.

[0120] In step S1206, the information processing apparatus 100 selects, from among one or more groups into which at least two or more fragments have been classified among the plurality of groups, each of the second and subsequent fragments of a j-th group (step S1206). For example, the initial value of j is 1. For example, j is initialized each time calculation processing is performed.

[0121] Next, the information processing apparatus 100 acquires a result obtained by calculating an eigenvalue problem using the Hamiltonian corresponding to the leading fragment of the j-th group (step S1207). Then, the information processing apparatus 100 calculates 1,2-RDM corresponding to each of the selected fragments based on the result obtained by calculating the eigenvalue problem using the Hamiltonian corresponding to the leading fragment of the j-th group (step S1208).

[0122] Next, the information processing apparatus 100 calculates the energy and the number of atoms corresponding to each of the selected fragments based on the 1,2-RDM (step S1209). Then, the information processing apparatus 100 determines whether or not j≧M holds (step S1210). For example, M is the number of groups into which at least two or more fragments are classified.

[0123] Here, when j<M holds (step S1210: No), the information processing apparatus 100 returns to the process of step S1206. On the other hand, when j≧M holds (step S1210: Yes), the information processing apparatus 100 ends the calculation process. Accordingly, the information processing apparatus 100 can calculate the energy corresponding to each fragment. The information processing apparatus 100 can achieve reduction in processing time required when calculating the energy corresponding to each fragment.

[0124] Here, the information processing apparatus 100 may change the order of processing of some steps in each of the flowcharts of FIGS. 10 to 12 before execution. Further, the information processing apparatus 100 may omit processing of some steps in each of the flowcharts of FIGS. 10 to 12.

[0125] (Application Example of Information Processing Apparatus 100) The information processing device 100 can be applied, for example, to fields such as drug discovery or materials development. Specifically, the information processing device 100 can be applied in fields such as drug discovery or materials development when it is desirable to perform quantum chemical calculations to calculate the ground state energy of molecules in order to analyze the structure or properties of molecules that are candidates for drugs or materials. As a result, the information processing device 100 can reduce the processing time required when performing quantum chemical calculations, make it easier to calculate the ground state energy of molecules, and contribute to fields such as drug discovery or materials development.

[0126] As explained above, the information processing device 100 can calculate the energy of a molecule based on the energy of each of the multiple fragments obtained by dividing the molecular structure using a molecular decomposition method. According to the information processing device 100, for a first fragment among the multiple fragments, a first problem can be calculated using the first Hamiltonian corresponding to the first fragment. According to the information processing device 100, the first energy corresponding to the first fragment can be calculated using the result of calculating the first problem. According to the information processing device 100, a second fragment can be identified among the multiple fragments that corresponds to a second Hamiltonian that is identical or similar to the first Hamiltonian. According to the information processing device 100, for the second fragment, the second energy corresponding to the second fragment can be calculated using the result of calculating the first problem. The information processing device 100 can reduce the processing time required when performing quantum chemical calculations.

[0127] According to the information processing device 100, for multiple fragments, an index value can be calculated regarding the degree of similarity between Hamiltonians corresponding to combinations of two different fragments. According to the information processing device 100, multiple fragments can be classified into multiple groups such that combinations of fragments whose calculated index values ​​fall within a predetermined range belong to the same group. According to the information processing device 100, for each group, one of the first fragments belonging to that group can be selected. According to the information processing device 100, a first problem can be calculated using the first Hamiltonian corresponding to the selected first fragment, and the first energy can be calculated using the result of calculating the first problem. According to the information processing device 100, for each group, each second fragment belonging to that group other than the first fragment can be selected. According to the information processing device 100, for the second fragment, the second energy can be calculated using the result of calculating the first problem. In this way, the information processing device 100 can classify multiple fragments into multiple groups such that two different fragments with similar properties belong to the same group. Therefore, the information processing device 100 can appropriately select a second fragment that reduces processing time by reusing the results of the calculation of the first problem. As a result, the information processing device 100 can appropriately reduce the processing time required when performing quantum chemical calculations.

[0128] According to the information processing device 100, it is possible to identify combinations of two fragments from among multiple fragments that correspond to Hamiltonians whose Hamiltonians have identical terms in the creation and annihilation operators. According to the information processing device 100, an index value relating to the degree of similarity between Hamiltonians corresponding to the identified combination can be calculated based on the absolute difference of the coefficients relating to the same terms in the Hamiltonians corresponding to the identified combination. As a result, the information processing device 100 can calculate the index value with high accuracy. Therefore, the information processing device 100 can easily classify multiple fragments into multiple groups so that two different fragments with similar properties belong to the same group.

[0129] According to the information processing device 100, the energy of the molecule can be calculated based on the energy of each fragment that has been calculated. This allows the information processing device 100 to complete the quantum chemical calculation to determine the energy of the molecule.

[0130] According to the information processing device 100, if the termination condition is not met when calculating the energy of each fragment, the Hamiltonian corresponding to each fragment can be updated. According to the information processing device 100, the classification process, the process of calculating the first energy, and the process of calculating the second energy can be re-executed according to the updated Hamiltonian corresponding to each fragment. In this way, the information processing device 100 can optimize the Hamiltonian and calculate the energy of the molecule with high accuracy.

[0131] According to the information processing device 100, the structure of a molecule can be divided into multiple fragments. This allows the information processing device 100 to identify these multiple fragments within its own system. The information processing device 100 can reduce the workload on the user when dividing the structure of a molecule into multiple fragments.

[0132] The information processing device 100 can compute the first problem, which is a computational process for finding the eigenstates corresponding to the wave function. This allows the information processing device 100 to calculate the energy of the fragment.

[0133] According to the information processing device 100, DMET can be used as the molecular decomposition method. This allows the information processing device 100 to reduce the processing time required when performing quantum chemical calculations to calculate molecular energy using DMET.

[0134] The information processing method described in this embodiment can be implemented by executing a pre-prepared program on a computer such as a PC or workstation. The information processing program described in this embodiment is recorded on a computer-readable recording medium and executed by being read from the recording medium by the computer. The recording medium can be a hard disk, flexible disk, CD (Compact Disc)-ROM, MO (Magneto Optical Disc), DVD (Digital Versatile Disc), etc. Furthermore, the information processing program described in this embodiment may be distributed via a network such as the Internet.

[0135] With regard to the embodiments described above, the following additional information is disclosed.

[0136] (Note 1) When calculating the energy of a molecule based on the energy of each of the multiple fragments obtained by dividing the molecular structure using a molecular decomposition method, For the first fragment among the plurality of fragments, a first problem is calculated using the first Hamiltonian corresponding to the first fragment, and the first energy corresponding to the first fragment is calculated using the result of calculating the first problem. For a second fragment among the plurality of fragments that corresponds to a second Hamiltonian that is identical or similar to the first Hamiltonian, the second energy corresponding to the second fragment is calculated using the result of the calculation of the first problem. An information processing program characterized by having a computer perform the processing.

[0137] (Note 2) With respect to the plurality of fragments, an index value is calculated for the degree of similarity between Hamiltonians corresponding to combinations of two different fragments, and the plurality of fragments are classified into multiple groups such that combinations of the plurality of fragments whose calculated index values ​​fall within a predetermined range belong to the same group. The computer is made to perform the process, The process for calculating the first energy is as follows: For each of the aforementioned multiple groups, a first problem is calculated using a first Hamiltonian corresponding to any first fragment belonging to the group, and the first energy is calculated using the result of calculating the first problem. The process for calculating the second energy is as follows: The information processing program according to Appendix 1, characterized in that, with respect to each of the plurality of groups, for each second fragment belonging to the group other than the first fragment, the second energy is calculated using the result of calculating the first problem.

[0138] (Note 3) The above classification process is The information processing program according to Appendix 2, characterized in that it identifies a combination of two fragments from among the plurality of fragments, which correspond to Hamiltonians whose creation and annihilation operators all match, and calculates an index value relating to the degree of similarity between the Hamiltonians corresponding to the identified combination based on the absolute difference of the coefficients relating to the same terms in the Hamiltonians corresponding to the identified combination.

[0139] (Note 4) Based on the calculated energy of each of the aforementioned fragments, the energy of the molecule is calculated. The information processing program described in Appendix 3, characterized in that it causes the computer to perform the processing.

[0140] (Note 5) If the termination condition is not met when calculating the energy of each of the aforementioned fragments, the Hamiltonian corresponding to each of the aforementioned fragments shall be updated. The computer is made to perform the process, The information processing program according to any one of the appendices 2 to 4, characterized in that the classification process, the process for calculating the first energy, and the process for calculating the second energy are re-executed in accordance with the update of the Hamiltonian corresponding to each of the fragments.

[0141] (Note 6) Dividing the structure of the molecule into the plurality of fragments, An information processing program according to any one of the appendices 1 to 5, characterized in that it causes the computer to perform the processing.

[0142] (Note 7) The information processing program described in any one of Notes 1 to 6, characterized in that the first problem described above is a computational process for finding eigenstates corresponding to wave functions.

[0143] (Note 8) The information processing program according to any one of Notes 1 to 7, characterized in that the molecular partitioning method is Density Matrix Embedding Theory or Bootstrap Embedding.

[0144] (Note 9) When calculating the energy of a molecule based on the energy of each of the multiple fragments obtained by dividing the molecular structure using a molecular decomposition method, For the first fragment among the plurality of fragments, a first problem is calculated using the first Hamiltonian corresponding to the first fragment, and the first energy corresponding to the first fragment is calculated using the result of calculating the first problem. For a second fragment among the plurality of fragments that corresponds to a second Hamiltonian that is identical or similar to the first Hamiltonian, the second energy corresponding to the second fragment is calculated using the result of the calculation of the first problem. An information processing method characterized in that the processing is performed by a computer.

[0145] (Note 10) When calculating the energy of a molecule based on the energy of each of the multiple fragments obtained by dividing the molecular structure using a molecular decomposition method, For the first fragment among the plurality of fragments, a first problem is calculated using the first Hamiltonian corresponding to the first fragment, and the first energy corresponding to the first fragment is calculated using the result of calculating the first problem. For a second fragment among the plurality of fragments that corresponds to a second Hamiltonian that is identical or similar to the first Hamiltonian, the second energy corresponding to the second fragment is calculated using the result of the calculation of the first problem. An information processing device characterized by having a control unit. [Explanation of symbols]

[0146] 100 Information Processing Devices 110,500,610,620 Structure 111 Fragments 121 The First Hamiltonian 122 The Second Hamiltonian 131 Problem 1 132 results 141 The first energy 142 The second energy 200 Information Processing Systems 201 Chemical calculation equipment 202 Client Devices 210 Network 300 bus 301 CPU 302 memory 303 Network I / F 304 Recording medium interface 305 Recording media 306 displays 307 Input device 400 Storage section 401 Acquisition Department 402 Split part 403 Repeat section 404 Output Section 411 Classification Department 412 First Calculation Unit 413 Second Calculation Unit 611,621 Bus Tracks 800,900 graph

Claims

1. When calculating the energy of a molecule based on the energy of each of the multiple fragments obtained by dividing the molecular structure using a molecular decomposition method, For the first fragment among the plurality of fragments, a first problem is calculated using the first Hamiltonian corresponding to the first fragment, and the first energy corresponding to the first fragment is calculated using the result of calculating the first problem. For a second fragment among the plurality of fragments that corresponds to a second Hamiltonian that is identical or similar to the first Hamiltonian, the second energy corresponding to the second fragment is calculated using the result of the calculation of the first problem. An information processing program characterized by having a computer perform the processing.

2. With respect to the aforementioned plurality of fragments, an index value is calculated for the degree of similarity between Hamiltonians corresponding to combinations of two different fragments, and the plurality of fragments are classified into multiple groups such that combinations of fragments whose calculated index values ​​fall within a predetermined range belong to the same group. The computer is made to perform the process, The process for calculating the first energy is as follows: For each of the aforementioned multiple groups, a first problem is calculated using a first Hamiltonian corresponding to any first fragment belonging to the group, and the first energy is calculated using the result of calculating the first problem. The process for calculating the second energy is as follows: The information processing program according to claim 1, characterized in that, with respect to each of the plurality of groups, for each second fragment belonging to the group other than the first fragment, the second energy is calculated using the result of calculating the first problem.

3. The aforementioned classification process is, The information processing program according to claim 2, characterized in that it identifies a combination of two fragments from among the plurality of fragments, where all terms of the creation and annihilation operators are the same, and calculates an index value relating to the degree of similarity between the Hamiltonians corresponding to the identified combination based on the absolute difference of the coefficients relating to the same terms in the Hamiltonians corresponding to the identified combination.

4. Based on the calculated energies of each of the aforementioned fragments, the energy of the molecule is calculated. The information processing program according to claim 3, characterized in that it causes the computer to perform the processing.

5. If the termination condition is not met when calculating the energy of each of the aforementioned fragments, the Hamiltonian corresponding to each of the aforementioned fragments is updated. The computer is made to perform the process, The information processing program according to any one of 2 to 4, characterized in that the classification process, the process for calculating the first energy, and the process for calculating the second energy are re-executed in accordance with the update of the Hamiltonian corresponding to each of the fragments.

6. When calculating the energy of a molecule based on the energy of each of the multiple fragments obtained by dividing the molecular structure using a molecular decomposition method, For the first fragment among the plurality of fragments, a first problem is calculated using the first Hamiltonian corresponding to the first fragment, and the first energy corresponding to the first fragment is calculated using the result of calculating the first problem. For a second fragment among the plurality of fragments that corresponds to a second Hamiltonian that is identical or similar to the first Hamiltonian, the second energy corresponding to the second fragment is calculated using the result of the calculation of the first problem. An information processing method characterized in that the processing is performed by a computer.

7. When calculating the energy of a molecule based on the energy of each of the multiple fragments obtained by dividing the molecular structure using a molecular decomposition method, For the first fragment among the plurality of fragments, a first problem is calculated using the first Hamiltonian corresponding to the first fragment, and the first energy corresponding to the first fragment is calculated using the result of calculating the first problem. For a second fragment among the plurality of fragments that corresponds to a second Hamiltonian that is identical or similar to the first Hamiltonian, the second energy corresponding to the second fragment is calculated using the result of the calculation of the first problem. An information processing device characterized by having a control unit.

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