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

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.

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

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Cited by in corpus (4)

• Domain boundary formation in helical multishell gold nanowire
• A hierarchical research by large-scale and ab initio electronic structure theories -- Si and Ge cleavage and stepped (111)-2x1 surfaces --
• GPU-accelerated large-scale quantum molecular dynamics simulation of 3-dimensional C60 polymers
• Large scale simulation of quantum-mechanical molecular dynamics for nano-polycrystalline diamond