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An efficient first‐principle approach for electronic structures calculations of nanomaterials
Author(s) -
Gao Bin,
Jiang Jun,
Liu Kai,
Wu Ziyu,
Lu Wei,
Luo Yi
Publication year - 2008
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.20799
Subject(s) - eigenvalues and eigenvectors , density functional theory , basis (linear algebra) , transformation (genetics) , computer science , nanomaterials , scheme (mathematics) , electronic structure , matrix (chemical analysis) , mathematics , computational science , computational chemistry , chemistry , physics , quantum mechanics , nanotechnology , materials science , mathematical analysis , biochemistry , geometry , chromatography , gene
An efficient parallel implementation has been realized for a recently proposed central insertion scheme (Jiang, Liu, Lu, Luo. J Chem Phys 2006, 124, 214711; J Chem Phys 2006, 125, 149902) that allows to calculate electronic structures of nanomaterials at various density functional theory levels. It has adopted the sparse‐matrix format for Fock/Kohn‐Sham and overlap matrices, as well as a combination of implicitly restarted Arnoldi methods (IRAM) and spectral transformation for computing selected eigenvalues/eigenvectors. A systematic error analysis and control for the proposed method has been provided based on a strict mathematical basis. The efficiency and applicability of the new implementation have been demonstrated by calculations of electronic structures of two different nanomaterials consisting of one hundred thousand electrons. © 2007 Wiley Periodicals, Inc. J Comput Chem, 2008
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