Application of real-time time-dependent density functional theory with the CVB3LYP functional to core excitations

Tomoko Akama, Yutaka Imamura, Hiromi Nakai

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    13 Citations (Scopus)

    Abstract

    The CVB3LYP functional, which has been developed for evaluating both, core and valence excitation energies with high accuracy, is applied to real-time time-dependent density functional theory (RT-TDDFT) calculations. The core excitation energies from the Is orbitais of several second-row atoms obtained by RT-TDDFT with the CVB3LYP functional were demonstrated and compared with those of the frequency-domain TDDFT.

    Original languageEnglish
    Pages (from-to)407-409
    Number of pages3
    JournalChemistry Letters
    Volume39
    Issue number4
    DOIs
    Publication statusPublished - 2010

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    ASJC Scopus subject areas

    • Chemistry(all)

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