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

Takeo Hoshi; Takeo Fujiwara

doi:10.1088/0953-8984/21/6/064233

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

Materials Science 2009-06-16 v1

Authors: 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.

Keywords

computational physics software scientific software and data analysis tools

Cite

@article{arxiv.0808.1353,
  title  = {Development of simulation package 'ELSES' for extra-large-scale electronic-structure calculation},
  author = {Takeo Hoshi and Takeo Fujiwara},
  journal= {arXiv preprint arXiv:0808.1353},
  year   = {2009}
}

Comments

7 Pages, 4 figures. A PDF file in better graphics is available at http://fujimac.t.u-tokyo.ac.jp/lses/index_e.html

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

Abstract

Keywords

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