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Abstract: An early-stage version of simulation package - ELSES- Extra-Large-ScaleElectronic-Structure calculation is developed for electronic structure anddynamics of large systems, particularly, nm-scale or 10nm-scale systemswww.elses.jp. Input and output files are written in the Extensible MarkupLanguage XML style for general users. Related pre-post-simulation tools arealso available. Practical work flow and example are described. A testcalculation of GaAs bulk system is shown to demonstrate that the present codecan handle systems with more than one atom species. Several future aspects arealso discussed.



Autor: Takeo Hoshi, Takeo Fujiwara

Fuente: https://arxiv.org/







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