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An efficient first-principle approach for electronic structures calculations of nanomaterials

✍ Scribed by Bin Gao; Jun Jiang; Kai Liu; Ziyu Wu; Wei Lu; Yi Luo

Publisher: John Wiley and Sons
Year: 2007
Tongue: English
Weight: 477 KB
Volume: 29
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.20799

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✦ Synopsis

Abstract

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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Thanks are due to R. Kaptein, R. Boelens, and A. Bonvin for providing the program IRMA2 and to R. Boelens, A. Rullmann, and A. Bonvin for discussions and reading the manuscript. We are also grateful to E. Shnol' for permanent interest in this work and helpful discussions. This work was supported by

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