Analysis of self-interaction correction for describing core excited states

Yutaka Imamura, Hiromi Nakai

    Research output: Contribution to journalArticle

    30 Citations (Scopus)

    Abstract

    Core-excitation energies are calculated by the self-interaction-corrected time-dependent density functional theory (SIC-TDDFT) and SIC-delta-self- consistent field (SIC-ΔSCF) methods. For carbon monoxide, SIC-TDDFT severely overestimates core-excitation energies, while the SIC-ΔSCF method using Kohn-Sham density functional theory (KS-DFT) slightly overestimates. These behaviors are attributed to the fact that the self-interaction errors in the total and orbital energies considerably differ. We evaluate the difference of the self-interaction errors for the Slater exchange functional.

    Original languageEnglish
    Pages (from-to)23-29
    Number of pages7
    JournalInternational Journal of Quantum Chemistry
    Volume107
    Issue number1
    DOIs
    Publication statusPublished - 2007 Jan

    Fingerprint

    Excited states
    Density functional theory
    Excitation energy
    structural influence coefficients
    density functional theory
    excitation
    self consistent fields
    interactions
    Carbon Monoxide
    carbon monoxide
    energy
    orbitals

    Keywords

    • ΔSCF
    • Core excitation
    • Self-interaction
    • TDDFT

    ASJC Scopus subject areas

    • Physical and Theoretical Chemistry

    Cite this

    Analysis of self-interaction correction for describing core excited states. / Imamura, Yutaka; Nakai, Hiromi.

    In: International Journal of Quantum Chemistry, Vol. 107, No. 1, 01.2007, p. 23-29.

    Research output: Contribution to journalArticle

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