Development of simulation package for atomic processes of ultra-large-scale system based on electronic structure theory

Abstract

An early-stage version of simulation package is developed for electronic structure calculation and dynamics of atom process in large-scale systems, particularly, nm-scale or 10nm-scale systems. We adopted the Extensible Markup Language (XML)-style in the input and the output of our simulation code, and developed some modeling and analysis tools for dynamical simulations of atomic processes. GaAs bulk system was calculated to demonstrate that the present code can handle systems with more than one atom specie.