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arXiv · 0808.1353

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

Takeo Hoshi·Takeo Fujiwara
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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.

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Takeo Hoshi, Takeo Fujiwara. 2008-08-09. Development of simulation package 'ELSES' for extra-large-scale electronic-structure calculation. https://doi.org/10.1088/0953-8984%2F21%2F6%2F064233

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