Development of simulation package 'ELSES' for extra-large-scale electronic-structure calculation

TL;DR

The paper introduces 'ELSES', a new simulation package designed for large-scale electronic-structure calculations of nanometer-sized systems, featuring XML-based input/output and supporting complex system simulations.

Contribution

It presents an early version of 'ELSES', a simulation tool capable of handling large, multi-species systems with user-friendly XML interfaces and supplementary tools.

Findings

Successfully simulated GaAs bulk system with multiple atom species

Demonstrated capability to handle systems at the nanometer scale

Provided practical workflow and example applications

Abstract

An early-stage version of simulation package ' ELSES' (Extra-Large-Scale Electronic-Structure calculation) is developed for electronic structure and dynamics of large systems, particularly, nm-scale or 10nm-scale systems (www.elses.jp). Input and output files are written in the Extensible Markup Language (XML) style for general users. Related pre-/post-simulation tools are also available. Practical work flow and example are described. A test calculation of GaAs bulk system is shown to demonstrate that the present code can handle systems with more than one atom species. Several future aspects are also discussed.