Time-dependent density functional theory calculations for core-excited states: Assessment of standard exchange-correlation functionals and development of a novel hybrid functional

Ayako Nakata, Yutaka Imamura, Takao Otsuka, Hiromi Nakai

    研究成果: Article

    55 引用 (Scopus)

    抄録

    A new hybrid functional for accurate descriptions of core and valence excitations, the core-valence Becke's three-parameter exchange (B3)+Lee-Yang-Paar (LYP) correlation functional (CV-B3LYP), is proposed. The construction of the new hybrid functional is based on the assessment that B3LYP performs well for properties concerning valence electrons and Becke's half-and-half exchange+LYP functional (BHHLYP), which includes 50% portion of Hartree-Fock exchange, performs well for core excitations. By using the appropriate portions of Hartree-Fock exchange for core and valence regions separately, CV-B3LYP overcomes the disadvantages of BHHLYP and B3LYP, which give inferior descriptions of valence and core excitations, respectively. Density functional theory (DFT) calculations with the CV-B3LYP functional reproduce core- and valence-orbital energies close to those of BHHLYP and B3LYP, respectively. Time-dependent DFT calculations with the CV-B3LYP functional yield both core- and valence-excitation energies with reasonable accuracy.

    元の言語English
    記事番号094105
    ジャーナルJournal of Chemical Physics
    124
    発行部数9
    DOI
    出版物ステータスPublished - 2006

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    Excited states
    functionals
    Density functional theory
    density functional theory
    valence
    Excitation energy
    excitation
    Electrons
    orbitals
    energy
    electrons

    ASJC Scopus subject areas

    • Atomic and Molecular Physics, and Optics

    これを引用

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    abstract = "A new hybrid functional for accurate descriptions of core and valence excitations, the core-valence Becke's three-parameter exchange (B3)+Lee-Yang-Paar (LYP) correlation functional (CV-B3LYP), is proposed. The construction of the new hybrid functional is based on the assessment that B3LYP performs well for properties concerning valence electrons and Becke's half-and-half exchange+LYP functional (BHHLYP), which includes 50{\%} portion of Hartree-Fock exchange, performs well for core excitations. By using the appropriate portions of Hartree-Fock exchange for core and valence regions separately, CV-B3LYP overcomes the disadvantages of BHHLYP and B3LYP, which give inferior descriptions of valence and core excitations, respectively. Density functional theory (DFT) calculations with the CV-B3LYP functional reproduce core- and valence-orbital energies close to those of BHHLYP and B3LYP, respectively. Time-dependent DFT calculations with the CV-B3LYP functional yield both core- and valence-excitation energies with reasonable accuracy.",
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    AU - Nakata, Ayako

    AU - Imamura, Yutaka

    AU - Otsuka, Takao

    AU - Nakai, Hiromi

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    N2 - A new hybrid functional for accurate descriptions of core and valence excitations, the core-valence Becke's three-parameter exchange (B3)+Lee-Yang-Paar (LYP) correlation functional (CV-B3LYP), is proposed. The construction of the new hybrid functional is based on the assessment that B3LYP performs well for properties concerning valence electrons and Becke's half-and-half exchange+LYP functional (BHHLYP), which includes 50% portion of Hartree-Fock exchange, performs well for core excitations. By using the appropriate portions of Hartree-Fock exchange for core and valence regions separately, CV-B3LYP overcomes the disadvantages of BHHLYP and B3LYP, which give inferior descriptions of valence and core excitations, respectively. Density functional theory (DFT) calculations with the CV-B3LYP functional reproduce core- and valence-orbital energies close to those of BHHLYP and B3LYP, respectively. Time-dependent DFT calculations with the CV-B3LYP functional yield both core- and valence-excitation energies with reasonable accuracy.

    AB - A new hybrid functional for accurate descriptions of core and valence excitations, the core-valence Becke's three-parameter exchange (B3)+Lee-Yang-Paar (LYP) correlation functional (CV-B3LYP), is proposed. The construction of the new hybrid functional is based on the assessment that B3LYP performs well for properties concerning valence electrons and Becke's half-and-half exchange+LYP functional (BHHLYP), which includes 50% portion of Hartree-Fock exchange, performs well for core excitations. By using the appropriate portions of Hartree-Fock exchange for core and valence regions separately, CV-B3LYP overcomes the disadvantages of BHHLYP and B3LYP, which give inferior descriptions of valence and core excitations, respectively. Density functional theory (DFT) calculations with the CV-B3LYP functional reproduce core- and valence-orbital energies close to those of BHHLYP and B3LYP, respectively. Time-dependent DFT calculations with the CV-B3LYP functional yield both core- and valence-excitation energies with reasonable accuracy.

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