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

TL;DR

This paper presents an early version of a simulation package designed for electronic structure calculations and atomic dynamics in large-scale systems, utilizing XML-style input/output and capable of handling multi-species systems.

Contribution

It introduces a new simulation tool for atomic processes in large-scale systems based on electronic structure theory, with XML-based data handling and multi-species support.

Findings

Successfully modeled GaAs bulk system with multiple atom species.

Demonstrated capability to simulate systems at the nanometer scale.

Developed modeling and analysis tools for atomic dynamics.

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.