DEVICE, METHOD, AND PROGRAM FOR CALCULATING ATOMIC STRUCTURE OR THE LIKE

摘要

This device (10) for calculating an atomic structure or the like comprises: a calculation parameter acquisition section (11) for obtaining initial structural information of a substance; a region division section (12) for dividing the atom space of the substance into regions; a calculation region determination section (13) for preparing a virtual atom parameter, terminating the virtual atom at the atom on the end of the region for each divided region, and determining a calculation region that is a buffer region between the divided region and an atomic layer terminated by the virtual atom; and a computational processor (14) for deriving the atomic structure or electron state of the substance by a calculation process involving applying a divide-and-conquer method to a calculation process in which the amount of calculation is proportional to the number of atoms. The device reduces the amount of calculation to determine the atomic structure or electron state of the substance.