title: Development of the simulation package 'ELSES' for extra-large-scale electronic structure calculation.
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.
authors.affiliation: Department of Applied Mathematics and Physics, Tottori University, Tottori 680-8550, Japan. Core Research for Evolutional Science and Technology, Japan Science and Technology Agency (CREST-JST), Japan.
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authors.lastname: Hoshi
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authors.lastname: Fujiwara