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

J Phys Condens Matter. 2009 Feb 11;21(6):064233. doi: 10.1088/0953-8984/21/6/064233. Epub 2009 Jan 20.

Abstract

An early-stage version of the simulation package 'ELSES' (extra-large-scale electronic structure calculation) is developed for simulating the electronic structure and dynamics of large systems, particularly nanometer-scale and ten-nanometer-scale systems (see 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. A practical workflow and an example are described. A test calculation for the 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.