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Application of the Sakurai-Sugiura projection method to core-excited-state calculation by time-dependent density functional theory

✍ Scribed by Takashi Tsuchimochi; Masato Kobayashi; Ayako Nakata; Yutaka Imamura; Hiromi Nakai

Publisher: John Wiley and Sons
Year: 2008
Tongue: English
Weight: 101 KB
Volume: 29
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.20969

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✦ Synopsis

Abstract

The Sakurai‐Sugiura projection (SS) method was implemented and numerically assessed for diagonalization of the Hamiltonian in time‐dependent density functional theory (TDDFT). Since the SS method can be used to specify the range in which the eigenvalues are computed, it may be an efficient tool for use with eigenvalues in a particular range. In this article, the SS method is applied to core excited calculations for which the eigenvalues are located within a particular range, since the eigenvalues are unique to atomic species in molecules. The numerical assessment of formaldehyde molecule by TDDFT with core‐valence Becke's three‐parameter exchange (B3) plus Lee‐Yang‐Parr (LYP) correlation (CV‐B3LYP) functional demonstrates that the SS method can be used to selectively obtain highly accurate eigenvalues and eigenvectors. Thus, the SS method is a new and powerful alternative for calculating core‐excitation energies without high computation costs. © 2008 Wiley Periodicals, Inc. J Comput Chem 2008.

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