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

Takashi Tsuchimochi, Masato Kobayashi, Ayako Nakata, Yutaka Imamura, Hiromi Nakai

    Research output: Contribution to journalArticle

    19 Citations (Scopus)

    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.

    Original languageEnglish
    Pages (from-to)2311-2316
    Number of pages6
    JournalJournal of Computational Chemistry
    Volume29
    Issue number14
    DOIs
    Publication statusPublished - 2008 Nov 15

    Fingerprint

    Time-dependent Density Functional Theory
    Excited States
    Projection Method
    Excited states
    Density functional theory
    Eigenvalue
    Hamiltonians
    Molecules
    Excitation energy
    Formaldehyde
    Eigenvalues and eigenfunctions
    Range of data
    Eigenvalues and Eigenvectors
    Diagonalization
    Excitation
    Costs
    Alternatives
    Energy
    Demonstrate

    Keywords

    • Core-excitation energy
    • Core-valence B3LYP
    • Diagonalization
    • Sakurai-Sugiura projection method
    • Time-dependent density functional theory

    ASJC Scopus subject areas

    • Chemistry(all)
    • Computational Mathematics

    Cite this

    Application of the Sakurai-Sugiura projection method to core-excited-state calculation by time-dependent density functional theory. / Tsuchimochi, Takashi; Kobayashi, Masato; Nakata, Ayako; Imamura, Yutaka; Nakai, Hiromi.

    In: Journal of Computational Chemistry, Vol. 29, No. 14, 15.11.2008, p. 2311-2316.

    Research output: Contribution to journalArticle

    Tsuchimochi, Takashi ; Kobayashi, Masato ; Nakata, Ayako ; Imamura, Yutaka ; Nakai, Hiromi. / Application of the Sakurai-Sugiura projection method to core-excited-state calculation by time-dependent density functional theory. In: Journal of Computational Chemistry. 2008 ; Vol. 29, No. 14. pp. 2311-2316.
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    AU - Nakai, Hiromi

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