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

Abstract

The present invention improves convenience for a user who uses a calculation program based on a localized wave basis density functional method. This information processing device for executing a calculation program based on a localized wave basis density functional method: acquires a reference basis function set for executing the calculation program at a target precision level, and a low-precision basis function set for executing the calculation program at a precision level lower than the target precision level; acquires, with respect to structural information about a target material, low-precision optimization structural information by using the structural information as initial structural information and by using the low-precision basis function set to execute the calculation program when an execution instruction of the calculation program is received; and acquires optimization structural information about the target precision level by using the low-precision optimization structural information as the initial structural information and by using the reference basis function set to execute the calculation program.

Description

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

[0001] The present disclosure relates to an information processing device, an information processing method, and a calculation assistance program.

[0002] Density Functional Theory (DFT) is known as one of the first-principles calculation methods, and a calculation program based on the localized wave basis density functional theory is known as an electronic property calculation program using DFT.

[0003] According to this calculation program, for example, when structural information of a target substance is input, the structural information of the target substance can be optimized while searching for the ground state energy value, and the physical property values ​​of the optimized structural information can be calculated.

[0004] JP 2024-54603 A

[0005] On the other hand, in the case of the above calculation program, if one tries to execute the calculation process with high precision, problems may arise such as the calculation process taking an enormous amount of time or the calculation process not converging, which is inconvenient for the user.

[0006] The present disclosure improves the convenience for users of calculation programs based on localized-wave basis density functional theory.

[0007] An information processing device according to a first aspect of the present disclosure is an information processing device that executes a calculation program based on a localized-wave basis density functional theory, and includes: a basis function acquisition unit that acquires a reference basis function set for executing the calculation program at a target accuracy level, and a low-precision basis function set for executing the calculation program at an accuracy level lower than the target accuracy level; and a calculation result acquisition unit that, when receiving an instruction to execute the calculation program for structural information of a target substance, acquires low-precision optimized structural information by executing the calculation program using the low-precision basis function set with the structural information as initial structural information, and acquires optimized structural information of the target accuracy level by executing the calculation program using the reference basis function set with the low-precision optimized structural information as initial structural information.

[0008] A second aspect of the present disclosure is the information processing device according to the first aspect, wherein the number of basis functions included in the low-precision basis function set is smaller than the number of basis functions included in the reference basis function set.

[0009] A third aspect of the present disclosure is the information processing device according to the second aspect, wherein the basis function acquisition unit further acquires a medium-precision basis function set for executing the calculation program at an accuracy level lower than the target accuracy level and higher than the low-precision basis function set, and the calculation result acquisition unit, when receiving an instruction to execute the calculation program for structural information of the target substance, acquires low-precision optimized structural information by executing the calculation program using the low-precision basis function set with the structural information as initial structural information, acquires medium-precision optimized structural information by executing the calculation program using the medium-precision basis function set with the low-precision optimized structural information as initial structural information, and acquires optimized structural information of the target accuracy level by executing the calculation program using the reference basis function set with the medium-precision optimized structural information as initial structural information.

[0010] A fourth aspect of the present disclosure is an information processing device according to the third aspect, wherein the basis function acquisition unit acquires an Nth basis function set for executing the calculation program at an Nth accuracy level that is lower than the target accuracy level and higher than an N-1th accuracy level (N is an integer equal to or greater than 2), and the calculation result acquisition unit acquires optimized structural information of the Nth accuracy level by executing the calculation program using the Nth basis function set, with optimized structural information of the N-1th accuracy level as initial structural information.

[0011] A fifth aspect of the present disclosure is the information processing device according to any one of the first to fourth aspects, further comprising a storage unit that stores combinations of basis function sets having different accuracy levels.

[0012] A sixth aspect of the present disclosure is the information processing device according to the fifth aspect, wherein each basis function set acquired by the basis function acquisition unit is a basis function set selected by a user from a plurality of basis function sets included in the combination.

[0013] A seventh aspect of the present disclosure is an information processing device according to the fifth aspect, wherein when the basis function acquisition unit acquires a base basis function set selected by a user from among a plurality of basis function sets included in the combination, it acquires other basis function sets included in the combination that correspond to the base basis function set.

[0014] An eighth aspect of the present disclosure is an information processing device according to any one of the first to fourth aspects, wherein, when the basis function acquisition unit acquires a base basis function set input by a user, the basis function acquisition unit generates a base function set having a lower accuracy level than the base basis function set based on the base basis function set.

[0015] A ninth aspect of the present disclosure is an information processing device according to the first aspect, wherein a convergence judgment value when the calculation program is executed using the low-precision basis function set with the structural information as initial structural information is greater than a convergence judgment value when the calculation program is executed using the reference basis function set with the low-precision optimized structural information as initial structural information.

[0016] A tenth aspect of the present disclosure is the information processing device according to the first aspect, wherein the structural information of the target substance is generated using any one of a molecular mechanics method, a semi-empirical method, and a machine learning method.

[0017] An eleventh aspect of the present disclosure is the information processing device according to the first aspect, wherein the number of structural optimization steps when the calculation program is executed using the low-precision basis function set with the structural information as initial structural information is smaller than the number of structural optimization steps when the calculation program is executed using the reference basis function set with the low-precision optimized structural information as initial structural information.

[0018] A twelfth aspect of the present disclosure is an information processing method, wherein a computer of an information processing device that executes a calculation program based on a localized-wave basis density functional theory executes the following steps: a basis function acquisition step of acquiring a reference basis function set for executing the calculation program at a target accuracy level, and a low-precision basis function set for executing the calculation program at an accuracy level lower than the target accuracy level; and a calculation result acquisition step of, when an instruction to execute the calculation program for structural information of a target substance is received, executing the calculation program using the low-precision basis function set with the structural information as initial structural information, to acquire low-precision optimized structural information, and executing the calculation program using the reference basis function set with the low-precision optimized structural information as initial structural information, to acquire optimized structural information of the target accuracy level.

[0019] A thirteenth aspect of the present disclosure is a calculation assistance program, which causes a computer of an information processing device that executes a calculation program based on a localized-wave basis density functional theory to execute the following steps: a basis function acquisition step of acquiring a reference basis function set for executing the calculation program at a target accuracy level and a low-precision basis function set for executing the calculation program at an accuracy level lower than the target accuracy level; and a calculation result acquisition step of, when an instruction to execute the calculation program for structural information of a target substance is received, executing the calculation program using the low-precision basis function set with the structural information as initial structural information to acquire low-precision optimized structural information, and executing the calculation program using the reference basis function set with the low-precision optimized structural information as initial structural information to acquire optimized structural information of the target accuracy level.

[0020] According to the present disclosure, it is possible to improve the convenience for users who use calculation programs based on localized-wave basis density functional theory.

[0021] FIG. 1 is a diagram illustrating an example of a system configuration of an information processing system. FIG. 2 is a diagram illustrating an overview of processing in the information processing system. FIG. 3 is a diagram illustrating an example of a hardware configuration of an information processing device. FIG. 4 is a diagram illustrating an example of functional configurations of an information processing device and a server device. FIG. 5 is a diagram illustrating an example of various information. FIG. 6A is a first sequence diagram illustrating a processing flow in the information processing system according to the first embodiment. FIG. 6B is a second sequence diagram illustrating a processing flow in the information processing system according to the first embodiment. FIG. 7 is a diagram illustrating a comparative example of calculation speed. FIG. 8A is a first sequence diagram illustrating a processing flow in the information processing system according to the second embodiment. FIG. 8B is a second sequence diagram illustrating a processing flow in the information processing system according to the second embodiment. FIG. 8C is a third sequence diagram illustrating a processing flow in the information processing system according to the second embodiment.

[0022] Hereinafter, each embodiment will be described with reference to the accompanying drawings. In this specification and drawings, components having substantially the same functional configuration are designated by the same reference numerals, and redundant description will be omitted.

[0023] [First embodiment] <System configuration of information processing system> First, the system configuration of an entire information processing system including an information processing device according to a first embodiment will be described. Fig. 1 is a diagram showing an example of the system configuration of an information processing system. As shown in Fig. 1, the information processing system 100 includes an information processing device 110 and a server device 130. In the information processing system 100, the information processing device 110 and the server device 130 are connected via a network (not shown).

[0024] The server device 130 is configured with one or more servers 130. A calculation program 140 based on the localized-wave basis density functional theory is installed in the server device 130, and by executing the calculation program, the server device 130 performs calculation processing based on the localized-wave basis density functional theory.

[0025] A calculation assistance program 120 is installed in the information processing device 110. By executing the calculation assistance program, the information processing device 110 assists the user 150 when the user 150 causes the server device 130 to perform calculation processing based on the localized-wave basis density functional theory.

[0026] Specifically, the information processing device 110 acquires various information such as structural information of the target substance and a basis function set when the server device 130 executes calculation processing based on the localized wave basis density functional theory.

[0027] The information processing device 110 transmits the acquired various pieces of information together with an execution instruction to the server device 130, and causes the server device 130 to execute calculation processing based on the localized-wave basis density functional method. The information processing device 110 receives, from the server device 130, calculation results obtained by the execution of the calculation processing by the server device 130, and displays the results to the user 150.

[0028] Here, even when the user 150 instructs the information processing device 110 to execute a calculation process with a target accuracy level (i.e., high accuracy), the information processing device 110 controls the calculation process by the server device 130 in order to avoid the following situations (details will be described later): - a situation in which the calculation process by the server device 130 does not converge, or - a situation in which the time required for the calculation process by the server device 130 becomes enormous. By controlling the calculation process by the server device 130 in this way, the information processing device 110 can avoid the above situations and improve the convenience of the user 150 who uses a calculation program based on the localized-wave basis density functional theory.

[0029] <Outline of Processing in Information Processing System> Next, an outline of the processing of the entire information processing system 100 will be described when the information processing device 110 controls the calculation processing by the server device 130. Fig. 2 is a diagram for explaining the outline of the processing in the information processing system.

[0030] 2A shows, as a comparative example, an outline of the processing in the information processing system 100 when the information processing device 110 does not control the calculation processing by the server device 130.

[0031] When the user 150 instructs the server device 130 to execute high-precision calculation processing and the information processing device 110 does not control the calculation processing by the server device 130, the server device 130 performs the following steps as shown in Figure 2(a) : First, it executes high-precision structural optimization processing to optimize the structural information of the target substance. Then, it executes high-precision main calculation processing (e.g., calculation processing of physical property values, etc.) for the optimized structural information.

[0032] In the case of the processing procedure shown in FIG. 2(a), the following situations may occur: the structural optimization process does not converge, and the main calculation process cannot be executed; or the structural optimization process converges, but the structural information of the target substance is not optimized, and high-precision calculation results cannot be obtained in the main calculation process; or the structural optimization process converges, and the structural information of the target substance is optimized, but the calculation process takes an extremely long time.

[0033] On the other hand, FIG. 2B shows an overview of the processing in the information processing system 100 when the information processing device 110 controls the calculation processing by the server device 130.

[0034] When the user 150 instructs the server device 130 to perform high-precision calculation processing and the information processing device 110 controls the calculation processing by the server device 130, the server device 130 performs the following steps, as shown in FIG. 2( b): First, a low-precision structural optimization process is performed to optimize the structural information of the target substance to low precision. Next, a medium-precision structural optimization process is performed on the structural information optimized to low precision, thereby optimizing the structural information of the target substance to medium precision. Next, a high-precision structural optimization process is performed on the structural information optimized to medium precision, thereby optimizing the structural information of the target substance to high precision. Next, a high-precision main calculation process (e.g., calculation process of physical property values, etc.) is performed on the structural information optimized to high precision.

[0035] In the processing procedure shown in FIG. 2(b), the structural optimization process executed first is a low-precision structural optimization process. This makes it possible to avoid situations where the calculation process requires an enormous amount of time. After the low-precision structural optimization process is completed, a medium-precision structural optimization process is executed to obtain medium-precision optimized structural information, and a high-precision structural optimization process is executed on the obtained medium-precision optimized structural information. This makes it possible to obtain high-precision optimized structural information for the target substance while avoiding situations where the calculation process does not converge and the main calculation process cannot be executed. This makes it possible to execute the main calculation process on the high-precision optimized structural information. This makes it possible to obtain high-precision calculation results.

[0036] The "accuracy" of the calculation process when the calculation program 140 based on the localized wave basis density functional theory is executed depends on, for example, the "number of basis functions included in the basis function set."

[0037] <Hardware Configuration of Information Processing Device> Next, the hardware configuration of the information processing device 110 will be described. Fig. 3 is a diagram showing an example of the hardware configuration of the information processing device. As shown in Fig. 3, the information processing device 110 has a processor 301, a memory 302, an auxiliary storage device 303, an interface device 304, a communication device 305, and a drive device 306. Note that the various hardware components of the information processing device 110 are connected to each other via a bus 307.

[0038] The processor 301 has various computing devices such as a CPU (Central Processing Unit), a GPU (Graphics Processing Unit), etc. The processor 301 executes various programs (for example, a calculation assistance program) by reading them into the memory 302.

[0039] The memory 302 has a main storage device such as a read-only memory (ROM) or a random access memory (RAM). The processor 301 and the memory 302 form a so-called computer, and the processor 301 executes various programs read onto the memory 302, thereby enabling the computer to realize various functions.

[0040] The auxiliary storage device 303 stores various programs and various data used when the various programs are executed by the processor 301. For example, a basis function set storage unit 431 and a structural information storage unit 432, which will be described later, are realized in the auxiliary storage device 303.

[0041] The interface device 304 is a connection device for connecting an operation device 311, which is an example of a user interface device, and a display device 312. The communication device 305 is a communication device for communicating with the server device 130 via a network (not shown).

[0042] The drive device 306 is a device for loading a recording medium 313. The recording medium 313 here includes media that record information optically, electrically, or magnetically, such as CD-ROMs, flexible disks, and magneto-optical disks. The recording medium 313 may also include semiconductor memories that record information electrically, such as ROMs and flash memories.

[0043] The various programs to be installed in the auxiliary storage device 303 are installed, for example, by setting the distributed recording medium 313 in the drive device 306 and reading the various programs recorded on the recording medium 313 by the drive device 306. Alternatively, the various programs to be installed in the auxiliary storage device 303 may be installed when downloaded from a network via the communication device 305.

[0044] Here, only the hardware configuration of the information processing device 110 has been described, and a description of the hardware configuration of the server device 130 has been omitted, but the hardware configuration of the server device 130 is basically the same as the hardware configuration of the information processing device 110.

[0045] <Functional configuration of information processing device and server device> Next, the functional configuration of the information processing device 110 and the server device 130 will be described. Fig. 4 is a diagram showing an example of the functional configuration of the information processing device and the server device. As described above, the calculation assistance program 120 is installed in the information processing device 110, and by executing the calculation assistance program 120, the information processing device 110 functions as an information input unit 410 and a calculation assistance unit 420.

[0046] The information input unit 410 acquires various types of information required for the server device 130 to execute calculation processing based on the localized-wave basis density functional theory, based on instructions from the user 150. The various types of information required for executing calculation processing based on the localized-wave basis density functional theory include, for example, structural information of the target substance, and a basis function set.

[0047] 4 , the information processing device 110 has a basis function set storage unit 431. The information input unit 410 presents a combination list of basis function sets stored in the basis function set storage unit 431 to the user 150, thereby accepting a selection of a basis function set from the user 150. The information input unit 410 reads out the basis function set selected by the user 150 from the basis function set storage unit 431 and notifies the calculation support unit 420. The basis function sets selected by the user 150 include: a low-precision basis function set used when performing a structural optimization process at an accuracy level lower than a target accuracy level (i.e., low accuracy); a medium-precision basis function set used when performing a structural optimization process at an accuracy level lower than the target accuracy level but higher than the low-precision basis function set; and a reference basis function set used when performing a structural optimization process and this calculation process at a target accuracy level (i.e., high accuracy). The number of basis functions included in each basis function set has the following relationship: low-precision basis function set<medium-precision basis function set<reference basis function set.

[0048] 4, the information processing device 110 has a structural information storage unit 432, and the information input unit 410 presents a structural information list stored in the structural information storage unit 432 to the user 150. In this way, the information processing device 110 accepts selection of structural information of the target substance from the user 150. The information input unit 410 reads out the structural information of the target substance selected by the user 150 from the structural information storage unit 432 and notifies the calculation support unit 420. The structural information read out from the structural information storage unit 432 predefines the lattice shape, atomic arrangement, etc. of the target substance.

[0049] The method of acquiring the basis function set and structural information by the information input unit 410 is arbitrary and is not limited to the above-mentioned acquisition method.

[0050] The calculation support unit 420 further includes a basis function acquisition unit 421 , a structural information acquisition unit 422 , and a calculation result acquisition unit 423 .

[0051] When the basis function acquisition unit 421 is notified of the low-precision basis function set, the medium-precision basis function set, and the reference basis function set by the information input unit 410, it transmits the low-precision basis function set to the server device 130 as a basis function set for executing a low-precision structural optimization process.

[0052] When the server device 130 completes the low-precision structural optimization process, the basis function acquisition unit 421 transmits the medium-precision basis function set notified by the information input unit 410 to the server device 130 as a basis function set for executing the medium-precision structural optimization process.

[0053] When the medium-precision structural optimization process by the server device 130 is completed, the basis function acquisition unit 421 transmits the reference basis function set notified by the information input unit 410 to the server device 130 as a basis function set for executing the high-precision structural optimization process.

[0054] When the structural information of the target substance is notified by the information input unit 410, the structural information acquisition unit 422 transmits the structural information to the server device 130 as initial structural information for executing low-precision structural optimization processing.

[0055] When the low-accuracy structural optimization process by the server device 130 is completed, the structural information acquisition unit 422 acquires the low-accuracy optimized structural information from the server device 130. The structural information acquisition unit 422 transmits the acquired low-accuracy optimized structural information to the server device 130 as initial structural information for executing the medium-accuracy structural optimization process.

[0056] When the medium-accuracy structural optimization process by the server device 130 is completed, the structural information acquisition unit 422 acquires the medium-accuracy optimized structural information from the server device 130. The structural information acquisition unit 422 transmits the acquired medium-accuracy optimized structural information to the server device 130 as initial structural information for executing the high-accuracy structural optimization process.

[0057] When the calculation result acquisition unit 423 receives an instruction to execute low-accuracy structural optimization processing from the user 150, the calculation result acquisition unit 423 transmits the execution instruction to the server device 130. As a result, the calculation result acquisition unit 423 receives low-accuracy optimized structural information from the server device 130 and notifies the structural information acquisition unit 422 of the information.

[0058] When the calculation result acquisition unit 423 receives an instruction to execute a medium-accuracy structural optimization process from the user 150, the calculation result acquisition unit 423 transmits the execution instruction to the server device 130. As a result, the calculation result acquisition unit 423 receives medium-accuracy optimized structural information from the server device 130 and notifies the structural information acquisition unit 422 of the information.

[0059] When the calculation result acquisition unit 423 receives an instruction to execute a high-precision structural optimization process from the user 150, the calculation result acquisition unit 423 transmits the execution instruction to the server device 130. As a result, the calculation result acquisition unit 423 receives high-precision optimized structural information and energy calculation results from the server device 130 and displays them to the user 150.

[0060] When the calculation result acquisition unit 423 receives an instruction from the user 150 to execute a high-precision calculation process (e.g., calculation process of physical property values), the calculation result acquisition unit 423 transmits the execution instruction to the server device 130. As a result, the calculation result acquisition unit 423 receives a high-precision calculation result (e.g., physical property values) from the server device 130 and displays the received high-precision calculation result (e.g., physical property values) to the user 150.

[0061] As described above, the calculation program 140 based on the localized-wave basis density functional theory is installed in the server device 130. By executing the calculation program 140 based on the localized-wave basis density functional theory, the server device 130 functions as the calculation unit 440.

[0062] As shown in FIG. 4, the calculation unit 440 includes a structural optimization unit 441 , an energy calculation unit 442 , and a physical property calculation unit 443 .

[0063] The structural optimization unit 441 receives a low-precision basis function set to be used when executing low-precision structural optimization processing from the basis function acquisition unit 421. The structural optimization unit 441 receives structural information of the target substance as initial structural information from the structural information acquisition unit 422. The structural optimization unit 441 receives an instruction to execute low-precision structural optimization processing from the calculation result acquisition unit 423. As a result, the structural optimization unit 441 executes low-precision structural optimization processing using the conjugate gradient method on the structural information of the target substance, and transmits the low-precision optimized structural information to the information processing device 110.

[0064] The structural optimization unit 441 receives a medium-precision basis function set to be used when executing a medium-precision structural optimization process from the basis function acquisition unit 421. The structural optimization unit 441 receives low-precision optimized structural information as initial structural information from the structural information acquisition unit 422. The structural optimization unit 441 receives an instruction to execute a medium-precision structural optimization process from the calculation result acquisition unit 423. As a result, the structural optimization unit 441 executes a medium-precision structural optimization process using the conjugate gradient method on the low-precision optimized structural information, and transmits the medium-precision optimized structural information to the information processing device 110.

[0065] The structural optimization unit 441 receives a reference basis function set to be used when executing high-precision structural optimization processing from the basis function acquisition unit 421. The structural optimization unit 441 receives medium-precision optimized structural information as initial structural information from the structural information acquisition unit 422. The structural optimization unit 441 receives an instruction to execute high-precision structural optimization processing from the calculation result acquisition unit 423. As a result, the structural optimization unit 441 executes high-precision structural optimization processing by the conjugate gradient method on the medium-precision optimized structural information, and transmits the high-precision optimized structural information and energy calculation results to the information processing device 110.

[0066] The energy calculation unit 442 performs energy calculation based on the localized wave basis density functional method when the structural optimization unit 441 executes low-precision structural optimization processing, medium-precision structural optimization processing, and high-precision structural optimization processing.

[0067] The physical property calculation unit 443 receives an instruction to execute the high-precision main calculation process (physical property calculation process) from the basis function acquisition unit 421, and receives high-precision optimized structure information from the structure optimization unit 441. As a result, the physical property calculation unit 443 executes the high-precision physical property calculation process and transmits the physical property calculation results to the information processing device 110.

[0068] <Details of Basis Function Set Storage Unit and Structural Information Storage Unit> Next, we will explain the details of the basis function sets (low-precision basis function set, medium-precision basis function set, reference basis function set) stored in the basis function set storage unit 431 and the details of the structural information stored in the structural information storage unit 432. Fig. 5 is a diagram showing an example of various types of information.

[0069] Of these, Fig. 5(a) shows an example of a basis function set stored in the basis function set storage unit 431. As shown in Fig. 5(a), the basis function set 510 includes information items such as "ID", "low-precision basis function set", "medium-precision basis function set", and "base basis function set". "ID" stores an identifier for identifying a combination of multiple basis function sets (low-precision basis function set, medium-precision basis function set, and base basis function set) having different precision levels. The "low-precision basis function set" stores a low-precision basis function set. The "medium-precision basis function set" stores a medium-precision basis function set. The "base basis function set" stores a base basis function set.

[0070] 5(b) shows an example of structural information stored in the structural information storage unit 432. As shown in FIG. 5(b), the structural information 520 includes information items such as "ID," "substance name," and "structural information." "ID" stores an identifier for identifying the structural information. "Substance name" stores the name of the substance specified by the structural information. "Structural information" stores structural information (such as lattice shape and atomic arrangement) of the substance having the corresponding substance name.

[0071] <Processing Flow in Information Processing System> Next, the processing flow in the information processing system 100 will be described. Figures 6A and 6B are first and second sequence diagrams showing the processing flow in the information processing system according to the first embodiment. In Figure 6A, steps S601 to S606 and S621 and S622 represent the respective steps of low-accuracy structural optimization processing. Steps S607 to S611 and S623 and S624 represent the respective steps of medium-accuracy structural optimization processing. In Figure 6B, steps S612 to S615 and S625 and S626 represent the respective steps of high-accuracy structural optimization processing. Steps S616 and S627 to S629 represent the respective steps of high-accuracy main calculation processing.

[0072] In step S601 of FIG. 6A, the information input unit 410 accepts input of structural information of the target substance from the user 150, and notifies the structural information acquisition unit 422 of the accepted input structural information.

[0073] In step S602, the information input unit 410 accepts input of a low-precision basis function set from the user 150, and notifies the basis function acquisition unit 421 of the accepted input low-precision basis function set.

[0074] In step S603, the basis function acquisition unit 421 transmits the low-precision basis function set to the calculation unit 440.

[0075] In step S604, the structural information acquisition unit 422 transmits the structural information notified by the information input unit 410 in step S601 to the calculation unit 440 as initial structural information.

[0076] In step S605, the calculation result acquisition unit 423 receives an instruction to execute low-precision structural optimization processing from the user 150 and transmits it to the calculation unit 440.

[0077] In step S621, the structure optimization unit 441 and the energy calculation unit 442 of the calculation unit 440 perform energy calculations based on a low-precision basis function set to optimize the initial structure information and generate low-precision optimized structure information.

[0078] In step S622, the structure optimization unit 441 transmits the low-accuracy optimized structure information to the calculation assistance unit 420. The calculation result acquisition unit 423 of the calculation assistance unit 420 acquires the low-accuracy optimized structure information.

[0079] In step S606, the calculation result acquisition unit 423 notifies the structure information acquisition unit 422 of the low-precision optimized structure information.

[0080] In step S607, the information input unit 410 accepts input of a medium-precision basis function set from the user 150, and notifies the basis function acquisition unit 421 of the accepted input medium-precision basis function set.

[0081] In step S608, the basis function acquisition unit 421 transmits the medium-precision basis function set to the calculation unit 440.

[0082] In step S609, the structural information acquisition unit 422 transmits the low-precision optimized structural information notified by the calculation result acquisition unit 423 in step S606 to the calculation unit 440 as initial structural information.

[0083] In step S610, the calculation result acquisition unit 423 receives an instruction to execute a medium-precision structural optimization process from the user 150 and transmits it to the calculation unit 440.

[0084] In step S623, the structure optimization unit 441 and energy calculation unit 442 of the calculation unit 440 perform energy calculations based on the medium-precision basis function set to optimize the initial structure information and generate medium-precision optimized structure information.

[0085] In step S624, the structure optimization unit 441 transmits the medium-accuracy optimized structure information to the calculation assistance unit 420. The calculation result acquisition unit 423 of the calculation assistance unit 420 acquires the medium-accuracy optimized structure information.

[0086] In step S611, the calculation result acquisition unit 423 notifies the medium-precision optimized structure information to the structure information acquisition unit 422.

[0087] In step S612 of FIG. 6B, the information input unit 410 accepts input of a base basis function set from the user 150, and notifies the basis function acquisition unit 421 of the accepted input base basis function set.

[0088] In step S613, the basis function acquisition unit 421 transmits the reference basis function set to the calculation unit 440.

[0089] In step S614, the structural information acquisition unit 422 transmits the medium-precision optimized structural information notified by the calculation result acquisition unit 423 in step S611 to the calculation unit 440 as initial structural information.

[0090] In step S615 , the calculation result acquisition unit 423 receives an instruction to execute high-precision structural optimization processing from the user 150 and transmits it to the calculation unit 440 .

[0091] In step S625, the structure optimization unit 441 and the energy calculation unit 442 of the calculation unit 440 perform energy calculations based on the reference basis function set to optimize the initial structure information and generate highly accurate optimized structure information.

[0092] In step S626, the structural optimization unit 441 transmits the highly accurate optimized structural information and the energy calculation results to the calculation support unit 420. The calculation result acquisition unit 423 of the calculation support unit 420 acquires the highly accurate optimized structural information and the energy calculation results and displays them to the user 150.

[0093] In step S616 , the calculation result acquisition unit 423 receives an instruction from the user 150 to execute a property calculation process for the highly accurate optimized structure information, and transmits the instruction to the calculation unit 440 .

[0094] In step S627, the structure optimization unit 441 of the calculation unit 440 notifies the property calculation unit 443 of highly accurate optimized structure information to be used in the property calculation process.

[0095] In step S628, the physical property calculation unit 443 of the calculation unit 440 calculates the physical property values ​​for the highly accurate optimized structure information.

[0096] In step S629, the physical property calculation unit 443 transmits the physical property calculation results to the calculation support unit 420. The calculation result acquisition unit 423 of the calculation support unit 420 acquires the physical property calculation results and displays them to the user 150.

[0097] <Calculation Example> Next, a comparison will be made between the calculation time when the calculation process by the server device 130 is not controlled ( FIG. 2( a) ) and the calculation time when the calculation process by the server device 130 is controlled ( FIG. 2( b) ). FIG. 7 is a diagram showing a comparison example of calculation time.

[0098] In Fig. 7(a), the horizontal axis represents the type of molecule of the target substance used for comparison, and the vertical axis represents the calculation time. For all types of molecules, the calculation time when the calculation process was controlled (Fig. 2(b)) was shorter than the calculation time when the calculation process was not controlled (Fig. 2(a)).

[0099] FIG. 7(b) is a box plot showing the calculation time for each type of molecule when the calculation process was not controlled (FIG. 2(a)), and a box plot showing the calculation time for each type of molecule when the calculation process was controlled (FIG. 2(b)).

[0100] As shown in Figure 7(b), the median calculation time for each type of molecule when the calculation process was not controlled (Figure 2(a)) was 1.46 times the median calculation time for each type of molecule when the calculation process was controlled (Figure 2(b)).

[0101] <Summary> As is clear from the above description, the information processing device 110 according to the first embodiment, which executes a calculation program based on the localized-wave basis density functional theory, does the following: acquires a base basis set for executing the calculation program at a target accuracy level; acquires a low-accuracy basis set for executing the calculation program at a lower accuracy level than the target accuracy level; acquires a medium-accuracy basis set for executing the calculation program at a lower accuracy level than the target accuracy level and higher than the low-accuracy basis set; when receiving an instruction to execute a calculation program for structural information of a target substance, executes the calculation program using the low-accuracy basis set with the structural information of the target substance as initial structural information, thereby acquiring low-accuracy optimized structural information; subsequently, executes the calculation program using the medium-accuracy basis set with the low-accuracy optimized structural information as initial structural information, thereby acquiring medium-accuracy optimized structural information; subsequently, executes the calculation program using the base basis set with the medium-accuracy optimized structural information as initial structural information, thereby acquiring optimized structural information at the target accuracy level.

[0102] In this way, by configuring the server device to control the structural optimization process, in the case of the information processing device 110 according to the first embodiment, the following can be achieved: the structural optimization process to be executed first is a low-precision structural optimization process. This makes it possible to avoid a situation in which the calculation process takes an extremely long time; after the low-precision structural optimization process is completed, a medium-precision structural optimization process is executed to obtain medium-precision optimized structural information, and a high-precision structural optimization process is executed on the obtained medium-precision optimized structural information; this makes it possible to obtain high-precision optimized structural information for the target substance while avoiding a situation in which the calculation process does not converge and the main calculation process cannot be executed; the main calculation process is executed on the high-precision optimized structural information; this makes it possible to obtain highly accurate calculation results.

[0103] As a result, it is possible to improve the convenience for users of calculation programs based on the localized-wave basis density functional theory.

[0104] In the first embodiment, the user 150 inputs, as execution instructions, an instruction to execute a low-precision structural optimization process, an instruction to execute a medium-precision structural optimization process, an instruction to execute a high-precision structural optimization process, and an instruction to execute a high-precision main calculation process. The user 150 also inputs a low-precision basis function set, a medium-precision basis function set, and a reference basis function set.

[0105] However, the information processing device 110 may be configured so that the user 150 inputs only an execution instruction for the high-precision main calculation process as the execution instruction. Specifically, the calculation support unit 420 of the information processing device 110 may be configured to automatically generate an execution instruction for the low-precision structural optimization process, an execution instruction for the medium-precision structural optimization process, and an execution instruction for the high-precision structural optimization process, and transmit them to the server device 130.

[0106] Furthermore, the information processing device 110 may be configured so that the user 150 inputs only the reference basis function set as the basis function set. Specifically, the calculation support unit 420 of the information processing device 110 may be configured to automatically read out the low-precision basis function set and the medium-precision basis function set and transmit them to the server device 130. The second embodiment will be described below, focusing on the differences from the first embodiment.

[0107] <Processing Flow in Information Processing System> First, the processing flow in the information processing system 100 according to the second embodiment will be described. Figures 8A to 8C are first to third sequence diagrams showing the processing flow in the information processing system according to the second embodiment. The differences from Figures 6A to 6B described in the first embodiment above are steps S801 to S803 and S811 to S813.

[0108] In step S801 of FIG. 8A, the information input unit 410 accepts input of a base basis function set from the user 150, and notifies the base function acquisition unit 421 of the accepted input base basis function set.

[0109] In step S802, when the basis function acquisition unit 421 is notified of the base basis function set from the information input unit 410, the basis function acquisition unit 421 refers to the basis function set storage unit 431. The basis function acquisition unit 421 reads out the low-precision basis function set corresponding to the notified base basis function set.

[0110] As a result, in step S603, the basis function acquisition unit 421 transmits the read low-precision basis function set to the calculation unit 440.

[0111] In step S803, the basis function acquisition unit 421 generates an instruction to execute low-precision structural optimization processing and notifies the calculation result acquisition unit 423 of the instruction.

[0112] As a result, in step S605, the calculation result acquisition unit 423 transmits an instruction to execute low-precision structural optimization processing to the calculation unit 440.

[0113] In step S811 of FIG. 8B, the basis function acquisition unit 421 reads out the medium-precision basis function set corresponding to the reference basis function set notified in step S801.

[0114] As a result, in step S608, the basis function acquisition unit 421 transmits the read medium-precision basis function set to the calculation unit 440.

[0115] In step S812, the basis function acquisition unit 421 generates an instruction to execute a medium-precision structural optimization process and notifies the calculation result acquisition unit 423 of the instruction.

[0116] As a result, in step S610, the calculation result acquisition unit 423 transmits an instruction to execute the medium-precision structural optimization process to the calculation unit 440.

[0117] In step S813, the basis function acquisition unit 421 generates an instruction to execute high-precision structural optimization processing and notifies the calculation result acquisition unit 423 of the instruction.

[0118] As a result, in step S615, the calculation result acquisition unit 423 transmits an instruction to the calculation unit 440 to execute high-precision structural optimization processing.

[0119] <Summary> As is clear from the above description, the information processing device 110 according to the second embodiment: When a reference basis function set is input by the user 150, the information processing device 110 reads out a low-precision basis function set and transmits it to the server device 130, and also generates an instruction to execute a low-precision structural optimization process and transmits it to the server device 130. When low-precision optimized structure information is acquired from the server device 130, the information processing device 110 reads out a medium-precision basis function set and transmits it to the server device 130, and also generates an instruction to execute a medium-precision structural optimization process and transmits it to the server device 130. When medium-precision optimized structure information is acquired from the server device 130, the information processing device 110 transmits a reference basis function set to the server device 130, and also generates an instruction to execute a high-precision structural optimization process and transmits it to the server device 130.

[0120] As a result, the user 150 only needs to input an instruction to execute the high-precision main calculation process as an execution instruction, and only needs to input the reference basis function set as a basis function set. In other words, according to the information processing device 110 according to the second embodiment, even when the same information input and execution instruction as in the past are performed, the following occurs: The first structural optimization process to be executed is a low-precision structural optimization process. This avoids a situation in which the calculation process takes an extremely long time. After the low-precision structural optimization process is completed, a medium-precision structural optimization process is executed to obtain medium-precision optimized structural information, and a high-precision structural optimization process is executed on the obtained medium-precision optimized structural information. This avoids a situation in which the calculation process does not converge and the main calculation process cannot be executed, while obtaining high-precision optimized structural information for the target substance. The main calculation process is executed on the high-precision optimized structural information. This allows for highly accurate calculation results to be obtained.

[0121] As a result, according to the second embodiment, it is possible to further improve the convenience for users who use a calculation program based on the localized-wave basis density functional method.

[0122] [Third Embodiment] In the first and second embodiments, the basis function set storage unit 431 is configured to store in advance a combination of a low-precision basis function set, a medium-precision basis function set, and a base basis function set. In the second embodiment, when a base basis function set is input, the corresponding low-precision base basis function set and medium-precision basis function set are read out from the basis function set storage unit 431.

[0123] However, the method for obtaining the low-precision base basis function set and the medium-precision basis function set when the base basis function set is input is not limited to this. For example, the low-precision base basis function set and the medium-precision basis function set may be configured to be generated based on the base basis function set. Specifically, a medium-precision basis function set may be generated by deleting some of the basis functions included in the base basis function set, and a low-precision basis function set may be generated by deleting some of the generated medium-precision basis function set.

[0124] [Fourth Embodiment] In each of the above embodiments, the process of optimizing the structural information of the target substance is configured to be executed in three stages (low-precision structural optimization process, medium-precision structural optimization process, and high-precision structural optimization process).

[0125] However, the process of optimizing the structural information of the target substance may be configured to be executed in two stages (e.g., a low-precision structural optimization process and a high-precision structural optimization process). In this case, the basis function acquisition unit 421 acquires a low-precision basis function set and a reference basis function set. The calculation support unit 420 acquires optimized structural information of a target level of precision by executing a calculation program based on the localized-wave basis density functional method using the reference basis function set and the low-precision optimized structural information as initial structural information.

[0126] Alternatively, the process of optimizing the structural information of the target substance may be configured to be executed in N stages (N is an integer of 2 or greater), for example. In this case, the basis function acquisition unit 421 acquires an Nth basis function set for executing a calculation program based on the localized-wave basis function density functional method at an Nth accuracy level higher than the N-1th accuracy level (N is an integer of 2 or greater). The calculation support unit 420 acquires optimized structural information at the Nth accuracy level by executing a calculation program based on the localized-wave basis function density functional method using the Nth basis function set and the optimized structural information at the N-1th accuracy level as initial structural information.

[0127] Fifth Embodiment In the above embodiments, the number of basis functions included in the basis function set is changed according to the accuracy level. However, the target of the change according to the accuracy level is not limited to this. For example, in a low-accuracy structural optimization process, a structural optimization process that is not moving toward convergence may be terminated early. Specifically, the structural optimization process may be terminated early by: setting C1 as the number of structural optimization steps when a calculation program is executed using a low-accuracy basis function set with structural information of the target substance as the initial structural information; and setting C2 (C1<C2) as the number of structural optimization steps when a calculation program is executed using a reference basis function set with low-accuracy optimized structural information as the initial structural information (i.e., by making C1 smaller than C2). Alternatively, the structure optimization process may be terminated early by: setting Th1 as the convergence judgment value when the calculation program is executed using a low-precision basis function set with the structural information of the target substance as the initial structural information; and setting Th2 (Th1>Th2) as the convergence judgment value when the calculation program is executed using a reference basis function set with the low-precision optimized structural information as the initial structural information (i.e., by making Th1 larger than Th2).

[0128] Sixth Embodiment In the above embodiments, the structural information has been described as being stored in advance in the structural information storage unit 432. However, the structural information may be generated by, for example, GaussView, which is commercial molecular modeling software, or Avogadro, which is open-source molecular modeling software. Specifically, the structural information may be generated by generating three-dimensional coordinate information of atoms constituting a molecule in accordance with an input operation by a user in such molecular modeling software.

[0129] Furthermore, the structural information may be generated, for example, by molecular mechanics (MM) using a classical force field. Alternatively, the structural information may be generated by a semi-empirical method including a classical force field, a machine learning method using a neural network potential, or the like. Examples of semi-empirical methods include semi-empirical molecular orbital methods such as the AM1 (Austin Model 1) method, the PM3 (Parameterized Model number 3) method, the PM6 (Parameterized Model number 6) method, the PM7 (Parameterized Model number 7) method, the MINDO (Modified Intermediate Neglect of Diatomic Overlap) method, the MNDO (Modified Neglect of Diatomic Overlap) method, the Hückel method, and the extended Hückel method. Examples of machine learning methods other than the neural network potential include, for example, Gaussian approximation potential.

[0130] In the above embodiments, no specific examples of calculation programs based on the localized wave basis density functional theory are mentioned, but examples of such calculation programs include Gaussian and GAMES.

[0131] The present invention is not limited to the configurations described in the above embodiments, but may be combined with other elements, etc. These aspects can be changed without departing from the spirit of the present invention, and can be appropriately determined depending on the application form.

[0132] This application claims priority based on Japanese Patent Application No. 2024-112744, filed on July 12, 2024, the entire contents of which are incorporated herein by reference.

[0133] 100: Information processing system 110: Information processing device 120: Calculation support program 130: Server device 140: Calculation program based on localized wave basis density functional theory 410: Information input unit 420: Calculation support unit 421: Basis function acquisition unit 422: Structural information acquisition unit 423: Calculation result acquisition unit 431: Basis function set storage unit 432: Structural information storage unit 440: Calculation unit 441: Structural optimization unit 442: Energy calculation unit 443: Physical property calculation unit 510: Basis function set 520: Structural information

Claims

1. An information processing device that executes a calculation program based on the localized wave basis density functional method, A basis function acquisition unit that acquires the following: a reference basis function set for executing the calculation program at a target precision level; a first basis function set for executing at a precision level lower than the target precision level; and an Nth basis function set for executing at an N-th precision level lower than the target precision level and higher than the (N-1)th precision level (where N is an integer greater than or equal to 2), wherein the Nth basis function set is generated stepwise by increasing the precision level by one step at a time. When an instruction to execute the calculation program is received regarding the structural information of the target substance, Using the aforementioned structural information as initial structural information, the calculation program is executed using the first basis function set to obtain optimized structural information of a first accuracy level. By using the N-1 precision level optimization structure information as initial structure information and executing the calculation program using the N basis function set, the Nth precision level optimization structure information is obtained. By using the aforementioned N-level optimization structure information as initial structure information and executing the calculation program using the aforementioned reference basis function set, the target-level optimization structure information is obtained. Calculation result acquisition unit and An information processing device having

2. The number of basis functions included in the first basis function set is less than the number of basis functions included in the reference basis function set. The information processing apparatus according to claim 1.

3. It has a storage unit that stores combinations of basis function sets with different levels of precision. The information processing apparatus according to claim 1.

4. Each basis function set obtained by the basis function acquisition unit is a basis function set selected by the user from among a plurality of basis function sets included in the combination. The information processing apparatus according to claim 3.

5. When the basis function acquisition unit acquires a reference basis function set selected by the user from among a plurality of basis function sets included in the combination, it acquires other basis function sets included in the combination that correspond to the reference basis function set. The information processing apparatus according to claim 4.

6. When the basis function acquisition unit acquires a set of reference basis functions input by the user, it generates a set of basis functions with a lower precision level than the set of reference basis functions based on the set of reference basis functions. The information processing apparatus according to claim 1.

7. The convergence criterion value when executing the calculation program using the first basis set with the aforementioned structural information as initial structural information is greater than the convergence criterion value when executing the calculation program using the reference basis set with the aforementioned N precision level optimized structural information as initial structural information. The information processing apparatus according to claim 1.

8. The structural information of the aforementioned target substance is generated using one of the following methods: molecular mechanics, semi-empirical methods, or machine learning methods. The information processing apparatus according to claim 1.

9. The number of structural optimization steps when executing the calculation program using the first basis set with the aforementioned structural information as initial structural information is smaller than the number of structural optimization steps when executing the calculation program using the reference basis set with the aforementioned optimized structural information of accuracy level N as initial structural information. The information processing apparatus according to claim 1.

10. The computer of the information processing device that executes a calculation program based on the localized wave basis density functional theory, A basis function acquisition step, which involves obtaining a set of base functions for the calculation program, which includes a reference base function set for execution at a target precision level, a low precision base function set for execution at a precision level lower than the target precision level, and an Nth base function set for execution at a precision level lower than the target precision level and higher than the (N-1)th precision level (where N is an integer greater than or equal to 2), wherein the Nth base function set is generated stepwise by increasing the precision level by one step at a time. When an instruction to execute the calculation program is received regarding the structural information of the target substance, Using the aforementioned structural information as initial structural information, the calculation program is executed using the first basis function set to obtain optimized structural information of a first accuracy level. By using the N-1 precision level optimization structure information as initial structure information and executing the calculation program using the N basis function set, the Nth precision level optimization structure information is obtained. By using the aforementioned N-level optimization structure information as initial structure information and executing the calculation program using the aforementioned reference basis function set, the target-level optimization structure information is obtained. Calculation result acquisition process and An information processing method that performs the following.

11. The computer of the information processing device that executes a calculation program based on the localized wave basis density functional theory, A basis function acquisition step, which involves obtaining a set of base functions for the calculation program, which includes a reference base function set for execution at a target precision level, a low precision base function set for execution at a precision level lower than the target precision level, and an Nth base function set for execution at a precision level lower than the target precision level and higher than the (N-1)th precision level (where N is an integer greater than or equal to 2), wherein the Nth base function set is generated stepwise by increasing the precision level by one step at a time. When an instruction to execute the calculation program is received regarding the structural information of the target substance, Using the aforementioned structural information as initial structural information, the calculation program is executed using the first basis function set to obtain optimized structural information of a first accuracy level. By using the N-1 precision level optimization structure information as initial structure information and executing the calculation program using the N basis function set, the Nth precision level optimization structure information is obtained. By using the aforementioned N-level optimization structure information as initial structure information and executing the calculation program using the aforementioned reference basis function set, the target-level optimization structure information is obtained. Calculation result acquisition process and A computational support program to perform the operation.