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

Tomoko Akama, Yutaka Imamura, Hiromi Nakai

    Research output: Contribution to journalArticle

    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

    Fingerprint

    Excitation energy
    Density functional theory
    Atoms

    ASJC Scopus subject areas

    • Chemistry(all)

    Cite this

    Application of real-time time-dependent density functional theory with the CVB3LYP functional to core excitations. / Akama, Tomoko; Imamura, Yutaka; Nakai, Hiromi.

    In: Chemistry Letters, Vol. 39, No. 4, 2010, p. 407-409.

    Research output: Contribution to journalArticle

    @article{7b52779691ce4e73a11c2f4e73a27c2f,
    title = "Application of real-time time-dependent density functional theory with the CVB3LYP functional to core excitations",
    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.",
    author = "Tomoko Akama and Yutaka Imamura and Hiromi Nakai",
    year = "2010",
    doi = "10.1246/cl.2010.407",
    language = "English",
    volume = "39",
    pages = "407--409",
    journal = "Chemistry Letters",
    issn = "0366-7022",
    publisher = "Chemical Society of Japan",
    number = "4",

    }

    TY - JOUR

    T1 - Application of real-time time-dependent density functional theory with the CVB3LYP functional to core excitations

    AU - Akama, Tomoko

    AU - Imamura, Yutaka

    AU - Nakai, Hiromi

    PY - 2010

    Y1 - 2010

    N2 - 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.

    AB - 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.

    UR - http://www.scopus.com/inward/record.url?scp=77950824235&partnerID=8YFLogxK

    UR - http://www.scopus.com/inward/citedby.url?scp=77950824235&partnerID=8YFLogxK

    U2 - 10.1246/cl.2010.407

    DO - 10.1246/cl.2010.407

    M3 - Article

    VL - 39

    SP - 407

    EP - 409

    JO - Chemistry Letters

    JF - Chemistry Letters

    SN - 0366-7022

    IS - 4

    ER -