ANALYSIS PROGRAM OF TRANSPORT COEFFICIENT AND ANALYSIS METHOD OF TRANSPORT COEFFICIENT

摘要

PROBLEM TO BE SOLVED: To provide an analysis program of a transport coefficient and an analysis method of the transport coefficient capable of analyzing a transport coefficient of a heterogeneous system.;SOLUTION: An analysis program of a transport coefficient includes: a division unit S2 for dividing a system to be analyzed into a plurality of regions; a motion calculation unit S3 for calculating the motion of atoms included in the system; a physical quantity calculation unit S4 for calculating a physical quantity corresponding to the transport coefficient of each of the plurality of regions on the basis of the calculation result of the motion calculation unit S3; a time correlation function calculation unit S5 for calculating a time correlation function of the physical quantity; and a transport coefficient calculation unit S6 for calculating a transport coefficient of each of the plurality of regions on the basis of the time correlation function.;SELECTED DRAWING: Figure 3;COPYRIGHT: (C)2019,JPO&INPIT