Information processing program, information processing method, and information processing apparatus

Abstract

To reduce processing time taken in executing VQE.SOLUTION: An information processing device 100 executes VQE when an active space of a target molecule is reduced, and obtains a first value 101 of each first parameter calculated first by a VQE and a second value 102 of each first parameters calculated last. The information processing device 100 executes the VQE such that parameters of a quantum circuit are calculated once when the active space of the target molecule is not reduced, and obtains a third value 103 of each second parameter calculated first. The information processing device 100 identifies one first parameter corresponding to the first value 101 closest to the third value 103 of the second parameter to associate the identified first parameter with the second parameter. The information processing device 100 sets an initial value 110 of each second parameter to the second value 102 of one first parameter identified to be associated with each second parameter.SELECTED DRAWING: Figure 1

Description

[Technical Field]

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

[0002] Conventionally, in the fields of material development or drug discovery research, there is a variational quantum eigensolver (VQE) that is used to calculate the ground state energy of a target molecule. For example, a VQE repeatedly performs a series of processes, such as updating the parameters of a quantum circuit and executing the quantum circuit to calculate the expected value of the ground state energy.

[0003] In a prior art technique, for example, the function approximation is updated by updating the learning parameters of the local models so as to minimize a predetermined error index independently for each local model. [Prior art documents] [Patent documents]

[0004] [Patent Document 1] Japanese Patent Application Laid-Open No. 2004-118658 Summary of the Invention [Problem to be solved by the invention]

[0005] However, conventional techniques have the problem that the processing time required to execute VQE increases. For example, if the initial values ​​of the quantum circuit parameters are not set to appropriate values, the processing time required to execute VQE increases.

[0006] In one aspect, the present invention aims to reduce the processing time required to execute VQE. [Means for solving the problem]

[0007] According to one embodiment, a variational quantum eigenvalue solver is executed to iteratively calculate values ​​of parameters of a quantum circuit when the active space of the target molecule is reduced, thereby obtaining a first value of each of a plurality of first parameters calculated initially by the variational quantum eigenvalue solver and a second value of each of the plurality of first parameters calculated last; and a variational quantum eigenvalue solver is executed to calculate parameters of the quantum circuit once when the active space of the target molecule is not reduced, thereby obtaining a third value of each of a plurality of second parameters calculated initially by the variational quantum eigenvalue solver; and an information processing program, an information processing method, and an information processing device are proposed that, based on the calculated first value and the calculated third value, identify, in association with each of the plurality of second parameters, any one of the first parameters that corresponds to the first value closest to the third value of the second parameter, and, in a case where the active space of the target molecule is not reduced, when executing the variational quantum eigenvalue solver, set the second value of any one of the plurality of first parameters identified in association with the respective second parameters as the initial value of each of the plurality of second parameters. [Effects of the Invention]

[0008] According to one aspect, it is possible to reduce the processing time required to perform VQE. [Brief explanation of the drawings]

[0009] [Figure 1] FIG. 1 is an explanatory diagram illustrating an example of an information processing method according to an embodiment. [Figure 2] FIG. 2 is an explanatory diagram illustrating an example of an information processing system 200. As shown in FIG. [Figure 3] FIG. 3 is a block diagram showing an example of the hardware configuration of the information processing device 100. As shown in FIG. [Figure 4] FIG. 4 is a block diagram showing an example of the functional configuration of the information processing device 100. As shown in FIG. [Figure 5]FIG. 5 is an explanatory diagram (part 1) showing an example of the operation of the information processing device 100. [Figure 6] FIG. 6 is an explanatory diagram (part 2) showing an example of the operation of the information processing device 100. [Figure 7] FIG. 7 is an explanatory diagram (part 3) showing an example of the operation of the information processing device 100. [Figure 8] FIG. 8 is a flowchart (part 1) illustrating an example of the overall processing procedure. [Figure 9] FIG. 9 is a flowchart (part 2) illustrating an example of the overall processing procedure. [Figure 10] FIG. 10 is a flowchart illustrating an example of a calculation process procedure. DETAILED DESCRIPTION OF THE INVENTION

[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] (An example of an information processing method according to an embodiment) 1 is an explanatory diagram illustrating an example of an information processing method according to an embodiment. An information processing device 100 is a computer that executes a VQE. The VQE is also called a variational quantum eigensolver, for example. The information processing device 100 is, for example, a server or a PC (Personal Computer).

[0012] In fields such as material development and drug discovery research, it is desirable to calculate the ground state energy of a molecule of interest in order to analyze its properties. Conventionally, VQE is sometimes used to calculate the ground state energy of a molecule of interest.

[0013] VQE is a hybrid algorithm of quantum and classical computation that finds eigenvalues ​​using the calculus of variations. For example, VQE performs classical computation to initialize a quantum state, followed by a series of repeated processes. For example, the series of processes includes classical computation to set the parameters of a quantum circuit, quantum computation to execute the quantum circuit, classical computation to calculate the expected value of the basis energy, and classical computation to calculate the parameters of the quantum circuit. The classical computation to calculate the parameters of the quantum circuit uses, for example, a gradient method.

[0014] In classical computation for setting the parameters of a quantum circuit, for example, in the first series of processes, the parameters of the quantum circuit are set to initial values ​​designated in advance by a user. In classical computation for setting the parameters of a quantum circuit, for example, in the second and subsequent series of processes, the parameters of the quantum circuit are set to values ​​calculated by classical computation for calculating the parameters of the quantum circuit. Specifically, VQE repeats a series of processes until the basis energy satisfies a convergence condition. The convergence condition is, for example, that the amount of change between the previously calculated basis energy and the currently calculated basis energy is less than a threshold. The convergence condition may also be, for example, that the basis energy is less than or equal to a threshold.

[0015] However, conventional methods have the problem of increasing the processing time required to perform VQE. For example, if appropriate values ​​are not set for the initial values ​​of the quantum circuit parameters, the time required for the basis energy to satisfy the convergence condition increases, which increases the processing time required to perform VQE. It tends to be difficult for users to specify appropriate values ​​to set as the initial values ​​of the quantum circuit parameters.

[0016] In response to this, a possible approach is to use the values ​​of the quantum circuit parameters used when previously solving a problem to calculate the ground energy of a target molecule with a second interatomic distance as the initial values ​​of the quantum circuit parameters when solving a problem to calculate the ground energy of a target molecule with a first interatomic distance. This approach has the problem that before solving the problem to calculate the ground energy of the target molecule, another problem of the same scale as the problem in question is solved, which increases the time required to complete VQE in order to calculate the ground energy of the target molecule.

[0017] Therefore, in this embodiment, an information processing method that can reduce the processing time required to perform VQE will be described. Specifically, this information processing method can reduce the processing time required to perform VQE by using the activity space of the target molecule to set appropriate values ​​as the initial values ​​of the parameters of the quantum circuit.

[0018] The active space defines the electron configuration of a molecule. For example, the active space represents the orbitals of a molecule whose electron configurations are to be considered. The more orbitals whose electron configurations are to be considered, the longer the processing time required to perform VQE on the molecule tends to increase. Reducing the active space means reducing the number of orbitals whose electron configurations are to be considered. For example, reducing the number of orbitals whose electron configurations are to be considered by one in VQE reduces the number of qubits by two.

[0019] In FIG. 1, there is a target molecule. The information processing device 100 has a VQE. As described above, the VQE iteratively calculates the parameter values ​​of a quantum circuit. Assume that the information processing device 100 receives a request to execute VQE on the target molecule. The request, for example, requests that the ground state energy of the target molecule be calculated.

[0020] (1-1) The information processing device 100 executes VQE when the activity space of the target molecule is reduced. As a result of executing VQE, the information processing device 100 acquires first values ​​101 of each of a plurality of first parameters calculated first by VQE and second values ​​102 of each of a plurality of first parameters calculated last by VQE. The first parameters are parameters of the quantum circuit when the activity space of the target molecule is reduced.

[0021] This allows the information processing device 100 to obtain guidelines for setting the initial values ​​110 of each of the multiple second parameters when performing VQE in a case where the activity space of the target molecule is not reduced. The second parameters are parameters of the quantum circuit in a case where the activity space of the target molecule is not reduced. The number of second parameters is preferably greater than the number of first parameters. The number of second parameters may be the same as the number of first parameters. The information processing device 100 can reduce the time required to obtain guidelines for setting the initial values ​​110 of each of the multiple second parameters compared to when performing VQE in a case where the activity space of the target molecule is not reduced and the interatomic distance is different from the current time.

[0022] (1-2) The information processing device 100 executes VQE to calculate the parameters of the quantum circuit once when the activity space of the target molecule is not reduced. For example, the information processing device 100 executes VQE to calculate the parameters of the quantum circuit only once when the activity space of the target molecule is not reduced. As a result of executing VQE, the information processing device 100 acquires third values ​​103 of each of the multiple second parameters initially calculated by VQE. This allows the information processing device 100 to obtain guidelines for setting initial values ​​110 of each of the multiple second parameters when continuing VQE thereafter when the activity space of the target molecule is not reduced.

[0023] (1-3) The information processing device 100 identifies one of the multiple first parameters corresponding to each of the multiple second parameters based on the calculated first value 101 and the calculated third value 103. For example, the information processing device 100 identifies one of the multiple first parameters, corresponding to each of the multiple second parameters, for which the calculated first value 101 is closest to the third value 103 of the second parameter. This allows the information processing device 100 to identify a first parameter similar to the second parameter, and to identify which first parameter is preferable to refer to when setting the initial value 110 of the second parameter.

[0024] (1-4) When the activity space of the target molecule is not reduced, the information processing device 100 sets the initial value 110 of each of the multiple second parameters when performing VQE. For example, the information processing device 100 sets the second value 102 of any one of the multiple first parameters that is identified in association with the second parameter, to the initial value 110 of each of the multiple second parameters. This allows the information processing device 100 to set an appropriate value to the initial value 110 of each of the multiple second parameters. Therefore, when the activity space of the target molecule is not reduced, the information processing device 100 can reduce the processing time required to perform VQE.

[0025] Specifically, the information processing device 100 may execute VQE in the case where the active space of the target molecule is reduced in preparation for setting the initial values ​​110 of each of the multiple second parameters. Specifically, the information processing device 100 may execute VQE to calculate the parameters of the quantum circuit once in the case where the active space of the target molecule is not reduced in preparation for setting the initial values ​​110 of each of the multiple second parameters.

[0026] Therefore, the information processing device 100 can specifically reduce the time required to obtain guidelines for setting the initial values ​​110 of the plurality of second parameters. The information processing device 100 can specifically perform VQE when the activity space of the target molecule is not reduced based on the appropriate initial values ​​110 of the plurality of second parameters, thereby reducing the processing time required to perform VQE.

[0027] (1-5) The information processing device 100 may perform VQE based on the initial values ​​110 of the respective set second parameters when the active space of the target molecule is not reduced. For example, the information processing device 100 calculates an expected value of the ground state energy of the target molecule as a result of performing VQE. For example, the information processing device 100 outputs the expected value of the ground state energy of the target molecule so that the user can refer to it. This allows the information processing device 100 to make it easier for the user to analyze the characteristics of the target molecule.

[0028] Here, the case where the information processing device 100 performs VQE to calculate the quantum circuit parameters only once when the activity space of the target molecule is not reduced has been described, but this is not limiting. For example, the information processing device 100 may perform VQE to calculate the quantum circuit parameters two or more times when the activity space of the target molecule is not reduced. On the other hand, for example, compared to the case where the information processing device 100 performs VQE to calculate the quantum circuit parameters two or more times, the amount of processing can be reduced by performing VQE to calculate the quantum circuit parameters only once.

[0029] Here, the case where the information processing device 100 compares the first value 101 of each of the multiple first parameters calculated first by VQE with the third value 103 of each of the multiple second parameters calculated first by VQE has been described, but the present invention is not limited to this. For example, the information processing device 100 may compare the fourth value of each of the multiple first parameters calculated the first time by VQE with the fifth value of each of the multiple second parameters calculated the second time by VQE.

[0030] The first and second times are, for example, the same value. The first time is preferably, for example, a value smaller than the time when the VQE last calculated the values ​​of each of the multiple first parameters. The second time is preferably, for example, a value smaller than the time when the VQE last calculated the values ​​of each of the multiple second parameters. For example, the information processing device 100 compares the fourth value of each of the multiple first parameters calculated by the VQE a predetermined number of times with the fifth value of each of the multiple second parameters initially calculated by the VQE, and identifies the first parameter corresponding to the second parameter.

[0031] 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 cooperation of multiple computers. For example, the functions of the information processing device 100 may be realized on the cloud.

[0032] (An example of the 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.

[0033] 2 is an explanatory diagram showing an example of an information processing system 200. In FIG. 2, the information processing system 200 includes an information processing device 100 and a client device 201.

[0034] In the information processing system 200, the information processing device 100 and the client device 201 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.

[0035] The information processing device 100 is a computer for executing VQE. The information processing device 100 receives a processing request for calculating the expected value of the ground state energy of a target molecule from a client device 201. The processing request includes, for example, information that identifies the target molecule.

[0036] In response to a processing request, the information processing device 100 executes VQE for a case in which the activity space of the target molecule is reduced. As a result of executing VQE, the information processing device 100 acquires a first value for each of a plurality of first parameters calculated initially by VQE and a second value for each of a plurality of first parameters calculated last by VQE. When the activity space of the target molecule is not reduced, the information processing device 100 executes VQE to calculate the parameters of the quantum circuit once. As a result of executing VQE, the information processing device 100 acquires a third value for each of a plurality of second parameters calculated initially by VQE.

[0037] The information processing device 100, based on the calculated first value and the calculated third value, identifies, in association with each of the plurality of second parameters, one of the plurality of first parameters for which a first value closest to the third value of the second parameter has been calculated. The information processing device 100 sets initial values ​​for each of the plurality of second parameters when performing VQE in a case where the activity space of the target molecule is not reduced. For example, the information processing device 100 sets, as the initial value of each of the plurality of second parameters, the second value of one of the plurality of first parameters identified in association with the second parameter.

[0038] The information processing device 100 performs VQE based on the initial values ​​of each of the set second parameters when the active space of the target molecule is not reduced. The information processing device 100, for example, calculates an expected value of the ground state energy of the target molecule as a result of performing VQE. The information processing device 100 transmits the expected value of the ground state energy of the target molecule to the client device 201. The information processing device 100 is, for example, a server or a PC.

[0039] The client device 201 is a computer used by an analyst who analyzes the characteristics of a target molecule. Based on operational input from the analyst, the client device 201 generates a processing request requesting calculation of the expected value of the ground state energy of the target molecule and transmits the processing request to the information processing device 100. The client device 201 receives the expected value of the ground state energy of the target molecule from the information processing device 100. The client device 201 outputs the expected value of the ground state energy of the target molecule so that it can be referenced by the analyst. The client device 201 is, for example, a PC, a tablet terminal, or a smartphone.

[0040] Here, the case where the information processing device 100 is a computer different from the client device 201 has been described, but this is not limiting. For example, the information processing device 100 may have the function of the client device 201 and may also operate as the client device 201.

[0041] (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 with reference to FIG.

[0042] Fig. 3 is a block diagram showing an example of the hardware configuration of the information processing device 100. In Fig. 3, the information processing device 100 has a CPU (Central Processing Unit) 301, a memory 302, a network I / F (Interface) 303, a recording medium I / F 304, and a recording medium 305. Furthermore, each component is connected to each other by a bus 300.

[0043] Here, CPU 301 is responsible for overall control of information processing device 100. 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 RAM is used as a work area for CPU 301. The programs stored in memory 302 are loaded into CPU 301, causing CPU 301 to execute coded processes.

[0044] The network I / F 303 is connected to the network 210 via a communication line, and is connected to other computers 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.

[0045] The recording medium I / F 304 controls reading and writing of data from and to the recording medium 305 under the control of the CPU 301. The recording medium I / F 304 is, for example, a disk drive, a solid state drive (SSD), or a universal serial bus (USB) port. The recording medium 305 is a non-volatile memory that stores data written under the control of the recording medium I / F 304. The recording medium 305 is, for example, a disk, a semiconductor memory, or a USB memory. The recording medium 305 may be detachable from the information processing device 100.

[0046] In addition to the components described above, the information processing device 100 may also include, for example, a keyboard, a mouse, a display, a printer, a scanner, a microphone, a speaker, etc. The information processing device 100 may also include a plurality of recording medium I / Fs 304 and recording media 305. The information processing device 100 may also not include the recording medium I / Fs 304 and recording media 305.

[0047] (Example of hardware configuration of client device 201) A specific example of the hardware configuration of the client device 201 is similar to the example of the hardware configuration of the information processing device 100 shown in FIG. 3, and therefore a description thereof will be omitted.

[0048] (Example of functional configuration of information processing device 100) Next, an example of the functional configuration of the information processing device 100 will be described with reference to FIG.

[0049] Fig. 4 is a block diagram showing an example of the functional configuration of the information processing device 100. In Fig. 4, the information processing device 100 includes a storage unit 400, an acquisition unit 401, a first execution unit 402, a second execution unit 403, a setting unit 404, a third execution unit 405, and an output unit 406.

[0050] The storage unit 400 is realized by, for example, a storage area such as the memory 302 or the recording medium 305 shown in Fig. 3. In the following, a case where the storage unit 400 is included in the information processing device 100 will be described, but this is not limiting. For example, the storage unit 400 may be included in a device different from the information processing device 100, and the stored contents of the storage unit 400 may be accessible from the information processing device 100.

[0051] The acquiring unit 401 to the output unit 406 function as an example of a control unit. Specifically, the acquiring unit 401 to the output unit 406 realize their functions by causing the CPU 301 to execute a program stored in a storage area such as the memory 302 or the recording medium 305 shown in Fig. 3, or by 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 recording medium 305 shown in Fig. 3, for example.

[0052] The storage unit 400 stores various information that is referenced or updated during processing by each functional unit. The storage unit 400 stores, for example, a VQE. The VQE iteratively calculates the values ​​of parameters of a quantum circuit related to a target molecule.

[0053] Specifically, VQE sets the parameters of a quantum circuit, executes the quantum circuit to calculate the expected value of the basis energy, and repeatedly performs a series of processes to calculate the parameters of the quantum circuit. The first setting, for example, is to initialize the parameters of the quantum circuit. The second and subsequent settings, for example, are to set the parameters of the quantum circuit that were calculated immediately before. The VQE is set, for example, by a user in advance.

[0054] The storage unit 400 stores, for example, information that identifies a target molecule. The information that identifies a target molecule is acquired by, for example, the acquisition unit 401.

[0055] The storage unit 400 stores, for example, a first quantum circuit when the active space of the target molecule is not reduced. The first quantum circuit is defined, for example, by a plurality of first parameters. The first quantum circuit is acquired, for example, by the acquisition unit 401.

[0056] The storage unit 400 stores, for example, a second quantum circuit when the active space of the target molecule is reduced. The second quantum circuit is defined, for example, by a plurality of second parameters. The number of the second parameters is greater than the number of the first parameters. The second quantum circuit is acquired, for example, by the acquisition unit 401.

[0057] The storage unit 400 stores first values ​​of each of a plurality of first parameters of the first quantum circuit that are calculated first by VQE, for example, when the activity space of the target molecule is reduced. The first values ​​are calculated, for example, by the first execution unit 402. The storage unit 400 stores second values ​​of each of a plurality of first parameters of the first quantum circuit that are calculated last by VQE, for example, when the activity space of the target molecule is reduced. The second values ​​are calculated, for example, by the first execution unit 402.

[0058] The storage unit 400 stores third values ​​of each of the plurality of second parameters of the second quantum circuit that are initially calculated by the VQE, for example, when the activity space of the target molecule is not reduced. The third values ​​are initially calculated by the VQE, for example, by executing the VQE to calculate the parameters of the second quantum circuit only once. The third values ​​are calculated, for example, by the second execution unit 403.

[0059] The acquisition unit 401 acquires various types of information used in processing by each functional unit. The acquisition unit 401 stores the acquired various types of information in the storage unit 400 or outputs it to each functional unit. The acquisition unit 401 may also output the various types of information stored in the storage unit 400 to each functional unit. The acquisition unit 401 acquires various types of information based on, for example, a user's operation input. The acquisition unit 401 may also receive various types of information from, for example, a device different from the information processing device 100.

[0060] The acquiring unit 401 acquires, for example, a processing request requesting calculation of the expected value of the ground state energy of a target molecule. Specifically, the acquiring unit 401 acquires the processing request by receiving it from another computer. The other computer is, for example, the client device 201. Specifically, the acquiring unit 401 may acquire the processing request by accepting input of the processing request based on an operational input from a user.

[0061] The acquisition unit 401 acquires, for example, information that identifies a target molecule. Specifically, the acquisition unit 401 acquires the information that identifies the target molecule by receiving it from another computer. The other computer is, for example, the client device 201. Specifically, the acquisition unit 401 may acquire the information that identifies the target molecule by accepting input of the information that identifies the target molecule based on an operation input by a user. Specifically, when the information that identifies the target molecule is included in a processing request, the acquisition unit 401 may acquire the information by extracting the information that identifies the target molecule from the processing request.

[0062] The acquiring unit 401, for example, acquires a first quantum circuit when the active space of the target molecule is not reduced. Specifically, the acquiring unit 401 acquires the first quantum circuit by receiving it from another computer. The other computer is, for example, the client device 201. Specifically, the acquiring unit 401 may acquire the first quantum circuit by accepting input of the first quantum circuit based on an operation input by a user. Specifically, when the first quantum circuit is included in a processing request, the acquiring unit 401 may acquire the first quantum circuit by extracting the first quantum circuit from the processing request.

[0063] The acquiring unit 401 acquires, for example, a second quantum circuit when the active space of the target molecule is reduced. Specifically, the acquiring unit 401 acquires the second quantum circuit by receiving it from another computer. The other computer is, for example, the client device 201. Specifically, the acquiring unit 401 may acquire the second quantum circuit by accepting input of the second quantum circuit based on an operation input by a user. Specifically, when the second quantum circuit is included in a processing request, the acquiring unit 401 may acquire the second quantum circuit by extracting the second quantum circuit from the processing request.

[0064] The acquisition unit 401 may receive a start trigger that starts processing of any 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 any of the functional units.

[0065] The acquisition unit 401 receives, for example, the acquisition of a processing request as a start trigger for starting the processing of the first execution unit 402, the second execution unit 403, the setting unit 404, and the third execution unit 405.

[0066] The first execution unit 402 executes VQE based on the first quantum circuit for a case where the activity space of the target molecule is reduced. As a result of executing VQE, the first execution unit 402 obtains first values ​​of each of a plurality of first parameters of the first quantum circuit that are initially calculated by VQE. As a result of executing VQE, the first execution unit 402 obtains second values ​​of each of a plurality of first parameters of the first quantum circuit that are finally calculated by VQE. This allows the first execution unit 402 to obtain information that serves as a guide for setting the initial values ​​of each of a plurality of second parameters.

[0067] The second execution unit 403 executes VQE based on the second quantum circuit to calculate the parameters of the second quantum circuit once when the activity space of the target molecule is not reduced. As a result of executing VQE, the second execution unit 403 obtains third values ​​of each of the multiple second parameters of the second quantum circuit that were initially calculated by VQE. This allows the second execution unit 403 to obtain information that serves as a guideline for setting the initial values ​​of each of the multiple second parameters.

[0068] The setting unit 404 associates each of the second parameters with the calculated first value and the calculated third value, and identifies one of the first parameters for which the calculated first value is closest to the third value of the second parameter. This allows the setting unit 404 to identify a first parameter similar to the second parameter, and to identify which first parameter is preferable to refer to when setting the initial value of the second parameter.

[0069] When performing VQE without reducing the activity space of the target molecule, the setting unit 404 sets the initial value of each of the multiple second parameters to the second value of any of the multiple first parameters identified in association with the second parameter. This allows the setting unit 404 to set an appropriate value for the initial value of each of the multiple second parameters. Therefore, when performing VQE without reducing the activity space of the target molecule, the setting unit 404 can reduce the processing time required to perform VQE.

[0070] The third execution unit 405 executes VQE based on the second quantum circuit and the initial values ​​of the plurality of second parameters set by the setting unit 404, in the case where the active space of the target molecule is not reduced. As a result of executing VQE, the third execution unit 405 calculates the expected value of the ground state energy of the target molecule. This allows the user to easily analyze the characteristics of the target molecule.

[0071] The output unit 406 outputs the processing results of at least one of the functional units. The output format is, for example, display on a display, printout to 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 recording medium 305. In this way, the output unit 406 can notify the user of the processing results of at least one of the functional units, thereby improving the convenience of the information processing device 100.

[0072] The output unit 406 outputs, for example, the initial value of each of the multiple second parameters set by the setting unit 404. Specifically, the output unit 406 outputs the initial value of each of the multiple second parameters set by the setting unit 404 so that the user can refer to it. Specifically, the output unit 406 transmits the initial value of each of the multiple second parameters set by the setting unit 404 to another computer. The other computer is, for example, the client device 201. In this way, the output unit 406 can make the initial value of each of the multiple second parameters set by the setting unit 404 available externally.

[0073] The output unit 406 outputs, for example, the expected value of the ground state energy of the target molecule calculated by the third execution unit 405. Specifically, the output unit 406 outputs the expected value of the ground state energy of the target molecule calculated by the third execution unit 405 so that it can be referenced by a user. Specifically, the output unit 406 transmits the expected value of the ground state energy of the target molecule calculated by the third execution unit 405 to another computer. The other computer is, for example, the client device 201. In this way, the output unit 406 can make the expected value of the ground state energy of the target molecule calculated by the third execution unit 405 available externally.

[0074] Here, the case where the information processing device 100 includes the acquisition unit 401, the first execution unit 402, the second execution unit 403, the setting unit 404, and the third execution unit 405 has been described, but this is not limiting. 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 third execution unit 405. Specifically, the information processing device 100 may transmit the initial value set by the setting unit 404 to another computer that includes the third execution unit 405.

[0075] (Example of operation of information processing device 100) Next, an example of the operation of the information processing device 100 will be described with reference to FIGS.

[0076] 5 to 7 are explanatory diagrams showing an example of the operation of the information processing device 100. In FIG. 5, (5-1) the information processing device 100 identifies a first quantum circuit corresponding to a target molecule when the active space of the target molecule is reduced. The first quantum circuit is defined by the values ​​of n parameters, where n is the number of parameters. Each of the n parameters of the first quantum circuit has an index i, in order from the top, where i is 1, 2, ..., n.

[0077] The information processing device 100 executes VQE for the case where the activity space of the target molecule is reduced based on the identified first quantum circuit until a predetermined convergence condition is satisfied. As a result of executing VQE, the information processing device 100 acquires a set of parameters 501 after initial update of the first quantum circuit, p[0.05, 0.2, 0.9], which is the first parameter calculated by VQE. In the following description, the parameter with index i in the set of parameters 501 after initial update may be referred to as "s[i]". As a result of executing VQE, the information processing device 100 acquires a set of parameters 502 after optimization of the first quantum circuit, p[0.1, 0.3, 0.5], which is the last parameter calculated by VQE. In the following description, the value of the parameter with index i in the set of parameters 502 after optimization may be referred to as "o[i]".

[0078] (5-2) When the information processing device 100 does not reduce the active space of the target molecule, it identifies a second quantum circuit corresponding to the target molecule. The second quantum circuit is defined by the values ​​of m parameters. m is the number of parameters. m is a value greater than n. Each of the m parameters of the second quantum circuit has an index j, starting from the top. j is 1, 2, ..., m.

[0079] The information processing device 100 executes VQE based on the identified second quantum circuit to calculate the parameters of the second quantum circuit only once when the active space of the target molecule is not reduced. As a result of executing VQE, the information processing device 100 acquires a set of parameters 503 after initial update of the second quantum circuit = p[0.05, 0.2, 0.06, 0.8, 0.9, 0.03] that was initially calculated by VQE. In the following description, the value of the parameter with index j in the set of parameters 503 after initial update may be denoted as "l[j]".

[0080] (5-3) The information processing device 100 generates an initial value set initial_point510 for the parameters of the second quantum circuit based on the post-first update parameter set 501, the post-optimization parameter set 502, and the post-first update parameter set 503. For example, the information processing device 100 identifies an index i of one of the n parameters of the first quantum circuit such that |l[j]-s[i]| is minimum for each index j of the m parameters of the second quantum circuit. The information processing device 100 stores, for example, a correspondence between the index j and the identified index i for the index j.

[0081] For example, based on the stored correspondence, the information processing device 100 sets the parameter o[i] of index i corresponding to index j in the post-optimization parameter set 502 as the initial value of the parameter of index j of the second quantum circuit. The information processing device 100 generates, for example, initial_point510 that records the initial values ​​of each of the m parameters of the set second quantum circuit. Specifically, the information processing device 100 generates initial_point510=p[0.1, 0.3, 0.1, 0.5, 0.5, 0.1].

[0082] (5-4) The information processing device 100 sets the initial values ​​of each of the m parameters of the second quantum circuit based on initial_point 510, and performs VQE when the activity space of the target molecule is not reduced. This allows the information processing device 100 to set appropriate values ​​for the initial values ​​of each of the m parameters of the second quantum circuit. Therefore, the information processing device 100 can reduce the processing time required to perform VQE when the activity space of the target molecule is not reduced. Next, we will move on to the description of Figures 6 and 7 and describe a specific example in which the information processing device 100 generates initial_point 510 and sets the initial values ​​of each of the m parameters of the second quantum circuit.

[0083] 6, it is assumed that the information processing device 100 has acquired a parameter set 501 after a first update, which is represented by a graph 610. It is assumed that the information processing device 100 has acquired a parameter set 503 after a first update, which is represented by a graph 620. For each index j of m parameters of the second quantum circuit, the information processing device 100 identifies an index i of one of n parameters of the first quantum circuit, which has a similar value to that parameter.

[0084] Specifically, the information processing device 100 identifies an index i of one of the n parameters of the first quantum circuit such that |l[j]-s[i]| is minimum for each index j of the m parameters of the second quantum circuit. The information processing device 100 stores, for example, in a correspondence table 600, the correspondence between the index j and the identified index i for the index j.

[0085] 6, the information processing device 100 identifies the index i=1 of the first parameter of the first quantum circuit for the index j=1 of the first parameter of the second quantum circuit, as shown in the correspondence table 600. The information processing device 100 identifies the index i=2 of the second parameter of the first quantum circuit for the index j=2 of the second parameter of the second quantum circuit, as shown in the correspondence table 600. The information processing device 100 identifies the index i=7 of the seventh parameter of the first quantum circuit for the index j=3 of the third parameter of the second quantum circuit, as shown in the correspondence table 600.

[0086] The information processing device 100 identifies the index i=1 of the first parameter of the first quantum circuit for the index j=4 of the fourth parameter of the second quantum circuit, as shown in the correspondence table 600. The information processing device 100 identifies the index i=2 of the second parameter of the first quantum circuit for the index j=5 of the fifth parameter of the second quantum circuit, as shown in the correspondence table 600. The information processing device 100 identifies the index i=7 of the seventh parameter of the first quantum circuit for the index j=6 of the sixth parameter of the second quantum circuit, as shown in the correspondence table 600.

[0087] The information processing device 100 identifies an index i=2 of the second parameter of the first quantum circuit for an index j=7 of the seventh parameter of the second quantum circuit, as shown in the correspondence table 600. The information processing device 100 identifies an index i=5 of the fifth parameter of the first quantum circuit for an index j=8 of the eighth parameter of the second quantum circuit, as shown in the correspondence table 600. The information processing device 100 identifies an index i=6 of the sixth parameter of the first quantum circuit for an index j=9 of the ninth parameter of the second quantum circuit, as shown in the correspondence table 600.

[0088] The information processing device 100 identifies an index i=2 of the second parameter of the first quantum circuit for an index j=10 of the tenth parameter of the second quantum circuit, as shown in the correspondence table 600. The information processing device 100 identifies an index i=5 of the first parameter of the first quantum circuit for an index j=11 of the eleventh parameter of the second quantum circuit, as shown in the correspondence table 600. The information processing device 100 identifies an index i=6 of the sixth parameter of the first quantum circuit for an index j=12 of the twelfth parameter of the second quantum circuit, as shown in the correspondence table 600.

[0089] The information processing device 100 identifies the index i=3 of the third parameter of the first quantum circuit for the index j=13 of the thirteenth parameter of the second quantum circuit, as shown in the correspondence table 600. The information processing device 100 identifies the index i=6 of the sixth parameter of the first quantum circuit for the index j=14 of the fourteenth parameter of the second quantum circuit, as shown in the correspondence table 600. The information processing device 100 identifies the index i=9 of the ninth parameter of the first quantum circuit for the index j=15 of the fifteenth parameter of the second quantum circuit, as shown in the correspondence table 600.

[0090] As shown in the correspondence table 600, the information processing device 100 identifies the index i=7 of the seventh parameter of the first quantum circuit for the index j=16 of the 16th parameter of the second quantum circuit. As shown in the correspondence table 600, the information processing device 100 identifies the index i=6 of the sixth parameter of the first quantum circuit for the index j=17 of the 17th parameter of the second quantum circuit. As shown in the correspondence table 600, the information processing device 100 identifies the index i=9 of the ninth parameter of the first quantum circuit for the index j=18 of the 18th parameter of the second quantum circuit. Next, we will move on to the description of FIG. 7.

[0091] 7, it is assumed that the information processing device 100 has acquired a post-optimization parameter set 502 represented by a graph 700. For example, based on the correspondence table 600, the information processing device 100 sets the parameter o[i] of the post-optimization parameter set 502 with index i corresponding to index j as the initial value of the parameter with index j of the second quantum circuit. The information processing device 100 generates initial_point 510 represented by a graph 710, which records the initial values ​​of each of the m parameters of the set second quantum circuit.

[0092] 7, the information processing device 100 sets the value o[1] of the parameter with index i=1 in the post-optimization parameter set 502 as the initial value of the first parameter with index j=1 of the second quantum circuit. The information processing device 100 specifies the value o[2] of the parameter with index i=2 in the post-optimization parameter set 502 as the initial value of the second parameter with index j=2 of the second quantum circuit. The information processing device 100 specifies the value o[7] of the parameter with index i=7 in the post-optimization parameter set 502 as the initial value of the third parameter with index j=3 of the second quantum circuit.

[0093] The information processing device 100 specifies the value o[1] of the parameter with index i=1 in the post-optimization parameter set 502 as the initial value of the fourth parameter with index j=4 of the second quantum circuit. The information processing device 100 specifies the value o[2] of the parameter with index i=2 in the post-optimization parameter set 502 as the initial value of the fifth parameter with index j=5 of the second quantum circuit. The information processing device 100 specifies the value o[7] of the parameter with index i=7 in the post-optimization parameter set 502 as the initial value of the sixth parameter with index j=6 of the second quantum circuit.

[0094] The information processing device 100 specifies the value o[2] of the parameter with index i=2 in the post-optimization parameter set 502 as the initial value of the seventh parameter with index j=7 of the second quantum circuit. The information processing device 100 specifies the value o[5] of the parameter with index i=5 in the post-optimization parameter set 502 as the initial value of the eighth parameter with index j=8 of the second quantum circuit. The information processing device 100 specifies the value o[6] of the parameter with index i=6 in the post-optimization parameter set 502 as the initial value of the ninth parameter with index j=9 of the second quantum circuit.

[0095] The information processing device 100 specifies the value o[2] of the parameter with index i=2 in the post-optimization parameter set 502 as the initial value of the 10th parameter with index j=10 of the second quantum circuit. The information processing device 100 specifies the value o[5] of the parameter with index i=5 in the post-optimization parameter set 502 as the initial value of the 11th parameter with index j=11 of the second quantum circuit. The information processing device 100 specifies the value o[6] of the parameter with index i=6 in the post-optimization parameter set 502 as the initial value of the 12th parameter with index j=12 of the second quantum circuit.

[0096] The information processing device 100 specifies the value o[3] of the parameter with index i=3 in the post-optimization parameter set 502 as the initial value of the 13th parameter with index j=13 of the second quantum circuit. The information processing device 100 specifies the value o[6] of the parameter with index i=6 in the post-optimization parameter set 502 as the initial value of the 14th parameter with index j=14 of the second quantum circuit. The information processing device 100 specifies the value o[9] of the parameter with index i=9 in the post-optimization parameter set 502 as the initial value of the 15th parameter with index j=15 of the second quantum circuit.

[0097] The information processing device 100 specifies the value o[7] of the parameter with index i=7 in the post-optimization parameter set 502 as the initial value of the 16th parameter with index j=16 of the second quantum circuit. The information processing device 100 specifies the value o[6] of the parameter with index i=6 in the post-optimization parameter set 502 as the initial value of the 17th parameter with index j=17 of the second quantum circuit. The information processing device 100 specifies the value o[9] of the parameter with index i=9 in the post-optimization parameter set 502 as the initial value of the 18th parameter with index j=18 of the second quantum circuit.

[0098] The information processing device 100 sets initial values ​​for each of the m parameters of the second quantum circuit based on initial_point 510 and performs VQE when the activity space of the target molecule is not reduced. As a result of the information processing device 100 performing VQE, the optimized parameter set of the second quantum circuit finally calculated by VQE is represented in graph 720. As shown in graphs 710 and 720, initial_point 510 tends to be similar to the optimized parameter set of the second quantum circuit. Therefore, initial_point 510 is considered to represent a set of initial values ​​for the parameters of the second quantum circuit that are suitable for the purpose of reducing the processing time required to perform VQE.

[0099] This allows the information processing device 100 to set appropriate values ​​to the initial values ​​of each of the m parameters of the second quantum circuit, thereby reducing the processing time required to perform VQE when the active space of the target molecule is not reduced.

[0100] Specifically, the information processing device 100 may execute VQE after reducing the activity space of the target molecule in preparation for generating initial_point 510. Furthermore, specifically, if the information processing device 100 does not reduce the activity space of the target molecule in preparation for generating initial_point 510, it may execute VQE to calculate the parameters of the quantum circuit only once. Therefore, the information processing device 100 can reduce the time required for preparation.

[0101] Therefore, the information processing device 100 can specifically reduce the time required to generate the initial_point 510. Specifically, the information processing device 100 can perform VQE based on an appropriate initial_point 510 when the activity space of the target molecule is not reduced, thereby reducing the processing time required to perform VQE.

[0102] Here, let x be the processing time per step of VQE when the activity space of the target molecule is not reduced, and y be the processing time per step of VQE when the activity space of the target molecule is reduced, where x>>y.

[0103] Furthermore, when the activity space of the target molecule is not reduced, the number of steps of VQE when inappropriate values ​​are set as the initial values ​​of each of the m parameters of the second quantum circuit is assumed to be a. On the other hand, when the activity space of the target molecule is not reduced, the number of steps of VQE when appropriate values ​​are set as the initial values ​​of each of the m parameters of the second quantum circuit is assumed to be b. a>>b.

[0104] Furthermore, when the active space of the target molecule is reduced, the number of steps of VQE when inappropriate values ​​are set for the initial values ​​of each of the n parameters of the first quantum circuit is assumed to be c. Assume that c>>b. Assume that c≒a.

[0105] In conventional methods, for example, when the active space of the target molecule is not reduced, VQE may be performed by setting inappropriate initial values ​​for each of the m parameters of the second quantum circuit. For this reason, in conventional methods, the processing time T1 required from the start to the end of VQE execution is a × x.

[0106] On the other hand, when the activity space of the target molecule is not reduced, the information processing device 100 can set appropriate values ​​to the initial values ​​of each of the m parameters of the second quantum circuit and perform VQE. In the information processing device 100, the processing time T2 required from the start to the end of VQE is c×y+b×x. If x>>y, a>>b, and c≒a, then T1>>T2 tends to hold. Therefore, when the activity space of the target molecule is not reduced, the information processing device 100 can reduce the processing time required to perform VQE.

[0107] (Overall processing procedure) Next, an example of an overall processing procedure executed by the information processing device 100 will be described with reference to Figures 8 and 9. The overall processing is realized by, for example, the CPU 301, storage areas such as the memory 302 and the recording medium 305, and the network I / F 303 shown in Figure 3.

[0108] 8 and 9 are flowcharts showing an example of the overall processing procedure. In Fig. 8, the information processing device 100 sets a first problem in which the active space of a target molecule is reduced (step S801). The information processing device 100 initializes a quantum state for the first problem (step S802).

[0109] The information processing device 100 sets each of a plurality of first parameters of the quantum circuit for the first problem (step S803). The information processing device 100 executes the quantum circuit for the first problem (step S804). The information processing device 100 calculates the expected value of the ground state energy of the target molecule for the first problem (step S805). The information processing device 100 calculates the values ​​of each of the plurality of first parameters of the quantum circuit for the first problem based on the calculated expected value (step S806).

[0110] The information processing device 100 determines whether the termination condition is satisfied (step S807). If the termination condition is not satisfied (step S807: No), the information processing device 100 returns to the processing of step S803. On the other hand, if the termination condition is satisfied (step S807: Yes), the information processing device 100 proceeds to the processing of step S808.

[0111] In step S808, the information processing device 100 stores the first values ​​of the first parameters calculated initially and the second values ​​of the first parameters calculated last (step S808). The information processing device 100 proceeds to the process of step S901 in FIG.

[0112] 9, the information processing device 100 sets a second problem that does not reduce the activity space of the target molecule (step S901). The information processing device 100 initializes the quantum state for the second problem (step S902).

[0113] The information processing device 100 sets each of a plurality of second parameters of the quantum circuit for the second problem (step S903). The information processing device 100 executes the quantum circuit for the second problem (step S904). The information processing device 100 calculates the expected value of the ground state energy of the target molecule for the second problem (step S905). The information processing device 100 calculates the values ​​of each of the plurality of second parameters of the quantum circuit for the second problem based on the calculated expected value (step S906).

[0114] The information processing device 100 determines whether the calculation is the first time (step S907). If it is the first time (step S907: Yes), the information processing device 100 proceeds to the process of step S908. On the other hand, if it is not the first time (step S907: No), the information processing device 100 proceeds to the process of step S909.

[0115] In step S908, the information processing device 100 executes a calculation process, which will be described later with reference to Fig. 10 (step S908). The information processing device 100 returns to the process of step S903.

[0116] In step S909, the information processing device 100 determines whether the termination condition is satisfied (step S909). If the termination condition is not satisfied (step S909: No), the information processing device 100 returns to the processing of step S903. On the other hand, if the termination condition is satisfied (step S909: Yes), the information processing device 100 proceeds to the processing of step S910.

[0117] In step S910, the information processing device 100 outputs the final result (step S910), and the information processing device 100 ends the overall processing.

[0118] (Calculation procedure) Next, an example of a calculation process procedure executed by the information processing device 100 will be described with reference to Fig. 10. The calculation process is realized by, for example, the CPU 301, storage areas such as the memory 302 and the recording medium 305, and the network I / F 303 shown in Fig. 3.

[0119] Fig. 10 is a flowchart showing an example of a calculation processing procedure. In Fig. 10, the information processing device 100 sets initial_point=[] (step S1001). When the active space is reduced, the information processing device 100 sets a list recording the values ​​of the last calculated first parameters o as p_opt. In the following description, the parameter o of index i may be written as "o[i]".

[0120] When the active space is reduced, the information processing device 100 sets p_small to a list recording the values ​​of each of the multiple first parameters s calculated initially. In the following description, the parameter s of index i may be written as "s[i]". When the active space is not reduced, the information processing device 100 sets p_large to a list recording the values ​​of each of the multiple second parameters l calculated initially. In the following description, the parameter l of index i may be written as "l[i]".

[0121] The information processing device 100 selects l of p_large sequentially from the beginning (step S1002). The information processing device 100 acquires the index "i" of s[i] of p_small that minimizes |ls| (step S1003). The information processing device 100 adds o[i] of p_opt to the end of initial_point (step S1004).

[0122] The information processing device 100 determines whether all l's of p_large have been selected (step S1005). If there are any unselected l's (step S1005: No), the information processing device 100 returns to the processing of step S1002. On the other hand, if all l's of p_large have been selected (step S1005: Yes), the information processing device 100 proceeds to the processing of step S1006.

[0123] In step S1006, the information processing device 100 outputs initial_point (step S1006), and then ends the calculation process.

[0124] Here, the information processing device 100 may change the order of the processes of some of the steps in the flowcharts of Figures 8 to 10. Furthermore, the information processing device 100 may omit the processes of some of the steps in the flowcharts of Figures 8 to 10.

[0125] As described above, the information processing device 100 can perform VQE when the activity space of the target molecule is reduced. The information processing device 100 can obtain, through VQE, the first values ​​of each of the first parameters calculated initially and the second values ​​of each of the first parameters calculated last. The information processing device 100 can perform VQE to calculate the parameters of the quantum circuit once when the activity space of the target molecule is not reduced. The information processing device 100 can obtain third values ​​of each of the second parameters, which are greater than the first parameters calculated initially through VQE. The information processing device 100 can identify, in association with each of the second parameters, any of the first parameters whose first value is calculated to be closest to the third value of the second parameter. The information processing device 100 can set, when performing VQE when the activity space of the target molecule is not reduced, the second value of any of the first parameters identified in association with the second parameter as the initial value of each of the second parameters. This allows the information processing device 100 to reduce the processing time required to perform VQE when the activity space of the target molecule is not reduced.

[0126] According to the information processing device 100, VQE can be performed when the activity space of the target molecule is not reduced based on the initial values ​​of each of the set second parameters. This allows the information processing device 100 to perform VQE on its own device when the activity space of the target molecule is not reduced.

[0127] According to the information processing device 100, when the active space of the target molecule is not reduced based on the initial values ​​of each of the set second parameters, VQE can be performed to calculate the expected value of the ground state energy of the target molecule. This makes it easier for the information processing device 100 to analyze the characteristics of the target molecule.

[0128] 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 recorded on a computer-readable recording medium and executed by being read from the recording medium by the computer. The recording medium may be a hard disk, a flexible disk, a CD (Compact Disc)-ROM, an MO (Magneto Optical disc), a DVD (Digital Versatile Disc), or the like. The information processing program described in this embodiment may also be distributed via a network such as the Internet.

[0129] The following additional notes are provided regarding the above-described embodiment.

[0130] (Supplementary Note 1) When the active space of the target molecule is reduced, a variational quantum eigenvalue solver that iteratively calculates the values ​​of the parameters of the quantum circuit is executed, thereby obtaining a first value of each of a plurality of first parameters that is initially calculated by the variational quantum eigenvalue solver and a second value of each of the plurality of first parameters that is finally calculated by the variational quantum eigenvalue solver; obtaining a third value for each of a plurality of second parameters initially calculated by the variational quantum eigensolver by executing the variational quantum eigensolver to calculate the parameters of the quantum circuit once for a case in which the active space of the molecule of interest is not reduced; identifying, among the first parameters, a first parameter that corresponds to the first value that is closest to the third value of the second parameter, in association with each of the plurality of second parameters based on the calculated first value and the calculated third value; In a case where the active space of the target molecule is not reduced, when the variational quantum eigenvalue solver is executed, the second value of any one of the first parameters identified in association with each of the second parameters is set as an initial value of each of the second parameters. An information processing program that causes a computer to execute a process.

[0131] (Supplementary Note 2) Executing the variational quantum eigensolver when the active space of the target molecule is not reduced based on the initial values ​​of each of the plurality of second parameters that have been set. 2. The information processing program according to claim 1, wherein the information processing program causes the computer to execute the processing.

[0132] (Supplementary Note 3) The information processing program according to Supplementary Note 1 or 2, wherein the number of the plurality of second parameters is greater than the number of the plurality of first parameters.

[0133] (Appendix 4) The process to be executed is: 3. The information processing program according to claim 2, wherein the variational quantum eigenvalue solver is executed to calculate an expectation value of the ground state energy of the target molecule when the active space of the target molecule is not reduced based on the initial values ​​of each of the plurality of second parameters that have been set.

[0134] (Supplementary Note 5) When the active space of the target molecule is reduced, a variational quantum eigenvalue solver is executed to iteratively calculate the values ​​of the parameters of the quantum circuit, thereby obtaining a first value of each of a plurality of first parameters calculated initially by the variational quantum eigenvalue solver and a second value of each of the plurality of first parameters calculated last; obtaining a third value for each of a plurality of second parameters initially calculated by the variational quantum eigensolver by executing the variational quantum eigensolver to calculate the parameters of the quantum circuit once for a case in which the active space of the molecule of interest is not reduced; identifying, among the first parameters, a first parameter that corresponds to the first value that is closest to the third value of the second parameter, in association with each of the plurality of second parameters based on the calculated first value and the calculated third value; In a case where the active space of the target molecule is not reduced, when the variational quantum eigenvalue solver is executed, the second value of any one of the first parameters identified in association with each of the second parameters is set as an initial value of each of the second parameters. An information processing method characterized in that the processing is executed by a computer.

[0135] (Supplementary Note 6) When the active space of the target molecule is reduced, a variational quantum eigenvalue solver is executed to iteratively calculate the values ​​of the parameters of the quantum circuit, thereby obtaining a first value of each of a plurality of first parameters calculated initially by the variational quantum eigenvalue solver and a second value of each of the plurality of first parameters calculated last; obtaining a third value for each of a plurality of second parameters initially calculated by the variational quantum eigensolver by executing the variational quantum eigensolver to calculate the parameters of the quantum circuit once for a case in which the active space of the molecule of interest is not reduced; identifying, among the first parameters, a first parameter that corresponds to the first value that is closest to the third value of the second parameter, in association with each of the plurality of second parameters based on the calculated first value and the calculated third value; In a case where the active space of the target molecule is not reduced, when the variational quantum eigenvalue solver is executed, the second value of any one of the first parameters identified in association with each of the second parameters is set as an initial value of each of the second parameters. An information processing device comprising a control unit. [Explanation of symbols]

[0136] 100 Information processing device 101 First Value 102 Second Value 103 Third Value 110 initial value 200 Information Processing Systems 201 Client device 210 Network 300 Bus 301 CPU 302 memory 303 Network I / F 304 Recording Media I / F 305 Recording Media 400 Storage section 401 Acquisition Department 402 First Executive Division 403 Second Executive Division 404 Settings 405 Third Executive Division 406 Output section 501,503 Parameter set after first update 502 Optimized parameter set 510 initial_point 600 Compatibility Table 610,620,700,710,720 graph

Claims

1. Executing a variational quantum eigenvalue solver that iteratively calculates values ​​of parameters of a quantum circuit when the active space of the target molecule is reduced, thereby obtaining a first value of each of a plurality of first parameters calculated initially by the variational quantum eigenvalue solver and a second value of each of the plurality of first parameters calculated last; obtaining a third value for each of a plurality of second parameters initially calculated by the variational quantum eigensolver by executing the variational quantum eigensolver to calculate the parameters of the quantum circuit once for a case in which the activity space of the molecule of interest is not reduced; identifying, among the first parameters, a first parameter that corresponds to the first value that is closest to the third value of the second parameter, in association with each of the second parameters based on the calculated first value and the calculated third value; In a case where the active space of the target molecule is not reduced, when executing the variational quantum eigenvalue solver, the second value of any one of the first parameters identified in association with each of the second parameters among the first parameters is set as an initial value of each of the second parameters. An information processing program that causes a computer to execute a process.

2. Executing the variational quantum eigensolver in a case where the activity space of the target molecule is not reduced based on the initial values ​​of each of the set second parameters.

2. The information processing program according to claim 1, which causes the computer to execute a process.

3. 3. The information processing program according to claim 1, wherein the number of the second parameters is greater than the number of the first parameters.

4. Executing a variational quantum eigenvalue solver that iteratively calculates values ​​of parameters of a quantum circuit when the active space of the target molecule is reduced, thereby obtaining a first value of each of a plurality of first parameters calculated initially by the variational quantum eigenvalue solver and a second value of each of the plurality of first parameters calculated last; obtaining a third value for each of a plurality of second parameters initially calculated by the variational quantum eigensolver by executing the variational quantum eigensolver to calculate the parameters of the quantum circuit once for a case in which the activity space of the molecule of interest is not reduced; identifying, among the first parameters, a first parameter that corresponds to the first value that is closest to the third value of the second parameter, in association with each of the second parameters based on the calculated first value and the calculated third value; In a case where the active space of the target molecule is not reduced, when executing the variational quantum eigenvalue solver, the second value of any one of the first parameters identified in association with each of the second parameters among the first parameters is set as an initial value of each of the second parameters. An information processing method characterized in that the processing is executed by a computer.

5. Executing a variational quantum eigenvalue solver that iteratively calculates values ​​of parameters of a quantum circuit when the active space of the target molecule is reduced, thereby obtaining a first value of each of a plurality of first parameters calculated initially by the variational quantum eigenvalue solver and a second value of each of the plurality of first parameters calculated last; obtaining a third value for each of a plurality of second parameters initially calculated by the variational quantum eigensolver by executing the variational quantum eigensolver to calculate the parameters of the quantum circuit once for a case in which the activity space of the molecule of interest is not reduced; identifying, among the first parameters, a first parameter that corresponds to the first value that is closest to the third value of the second parameter, in association with each of the second parameters based on the calculated first value and the calculated third value; In a case where the active space of the target molecule is not reduced, when executing the variational quantum eigenvalue solver, the second value of any one of the first parameters identified in association with each of the second parameters among the first parameters is set as an initial value of each of the second parameters. An information processing device comprising a control unit.

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