Large-scale electronic structure calculation and its application

2003/11/05 by Takeo Hoshi, Hoshi, Takeo
Chemistry · Physics and Astronomy · #Advanced Physical and Chemical Molecular Interactions #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Quantum and electron transport phenomena #Surface and Thin Film Phenomena #cond-mat.mtrl-sci

paper · pdf · doi:10.48550/arxiv.cond-mat/0311091

4 pages, 2 figures

openalex publication_date 2003/11/05 · arxiv created 2003/11/12 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28

Abstract

Several methodologies are developed for large-scale atomistic simulations with fully quantum mechanical description of electron systems. The important methodological concepts are (i) generalized Wannier state, (ii) Krylov subspace and (iii) hybrid scheme within quantum mechanics. Test calculations are done with upto 10⁶ atoms using a standard workstation. As a practical nanoscale calculation, the dynamical fracture of nanocrystalline silicon was simulated.

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