Title:
STRUCTURE SEARCH METHOD, STRUCTURE SEARCH PROGRAM AND STRUCTURE SEARCH DEVICE
Document Type and Number:
Japanese Patent JP2021082165
Kind Code:
A
Abstract:
To provide a structure search method, a structure search program and a structure search device which can efficiently search a stable structure.SOLUTION: A structure search method using a computer for searching a stable structure of a chemical compound in which n-pieces of compound groups are coupled to one another includes; a step for sequentially arranging n-pieces of the compound groups at lattice points in a three-dimensional lattice space being an aggregate of lattices, and creating a three-dimensional structure of the chemical compound in the three-dimensional lattice space; and a step for calculating a minimum energy of an ising model by performing a base bottom state search using an annealing method with respect to the ising model which is converted on the basis of a constriction condition related to the lattice points. The constriction condition has a first constriction that only one of n-pieces of the compound groups exists, a second constriction that n-pieces of the compound groups are not overlapped on one another in the lattice points, and a third constriction that the energy of the ising model which is calculated when the constriction is not satisfied is increased at the coupling of n-pieces of the compound groups.SELECTED DRAWING: Figure 8
Inventors:
SATO HIROYUKI
Application Number:
JP2019211007A
Publication Date:
May 27, 2021
Filing Date:
November 22, 2019
Export Citation:
Assignee:
FUJITSU LTD
International Classes:
G16B15/20; G06F17/11; G06N10/00; G06N99/00
Attorney, Agent or Firm:
Koichi Hirota