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Large-Scale Electronic-Structure Calculations in the Real-Space Scheme: Bilayer Graphene and Silicene

Published online by Cambridge University Press:  03 December 2013

Kazuyuki Uchida ,
Zhixin Guo ,
Jun-ichi Iwata  and
Atsushi Oshiyama
Kazuyuki Uchida
Affiliation:
Department of Applied Physics, The University of Tokyo 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-8656, Japan
Zhixin Guo
Affiliation:
Department of Applied Physics, The University of Tokyo 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-8656, Japan
Jun-ichi Iwata
Affiliation:
Department of Applied Physics, The University of Tokyo 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-8656, Japan
Atsushi Oshiyama
Affiliation:
Department of Applied Physics, The University of Tokyo 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-8656, Japan
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Abstract

We have developed our original DFT (density-functional theory) calculation code “RSDFT” using real-space schemes. The code is FFT-free, leading to high-performance computing in massively-parallel supercomputers. The code allows us to deal with systems including huge numbers of atoms from first-principles. We have applied our schemes to clarify atomic and electronic structures of two relevant nano-scale systems: twisted bilayer graphene and silicene on Ag substrate.

Keywords

electronic structurenanostructuresimulation
Type
Articles
Information
MRS Online Proceedings Library (OPL) , Volume 1595: Symposium L – High-Performance Computing and Electronic Structure Calculations in Materials Research , 2013 , jsapmrs13-7153
Copyright
Copyright © Materials Research Society 2013 

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