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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
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.
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- Copyright © Materials Research Society 2013