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Patent Searching and Data


Title:
POTENTIAL PARAMETER CALCULATION METHOD
Document Type and Number:
Japanese Patent JP2021005344
Kind Code:
A
Abstract:
To provide a potential parameter calculation method that can efficiently calculate a potential parameter.SOLUTION: There is provided a potential parameter calculation method including: a model creation step of creating a calculation system obtained by combining first substances in which a potential parameter is a known atom or molecule and second substances in which a potential parameter is an unknown atom or molecule; a calculation step of creating a plurality of structure models in which the first substances and the second substances included in the calculation system are randomly arranged, and calculating the structure energy of the structure models and forces acting on the atoms included in the structure models by using quantum chemical calculation; and a potential parameter calculation step of calculating the potential parameter of the second substances by using the structure energy and the forces acting on the atoms calculated in the calculation step.SELECTED DRAWING: Figure 3

Inventors:
NISHIHARA YASUTAKA
Application Number:
JP2019120363A
Publication Date:
January 14, 2021
Filing Date:
June 27, 2019
Export Citation:
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Assignee:
SUMITOMO METAL MINING CO
International Classes:
G16C10/00
Attorney, Agent or Firm:
Tadashige Ito
Tadahiko Ito