Construction of orbital-specific hybrid functional by imposing the linearity condition for orbital energies in density functional theory

Yutaka Imamura, Rie Kobayashi, Hiromi Nakai

    研究成果: Conference contribution

    抄録

    We propose a new scheme to construct an orbital-specific (OS) hybrid functional so as to satisfy the linearity condition that the second derivative of the total energy with respect to the occupation number in Kohn-Sham density functional theory (KS-DFT) is zero. Numerical assessment confirms that the orbital energies exhibit a significantly small fractional-occupation-number dependence for NH 3 molecule. The newly proposed OS hybrid functional accurately reproduces ionization potentials (IPs) of core and valence orbitals for molecules containing second and third row atoms in the sense of Koopmans' theorem.

    元の言語English
    ホスト出版物のタイトルProcedia Computer Science
    ページ1151-1156
    ページ数6
    4
    DOI
    出版物ステータスPublished - 2011
    イベント11th International Conference on Computational Science, ICCS 2011 - Singapore, Singapore
    継続期間: 2011 6 12011 6 3

    Other

    Other11th International Conference on Computational Science, ICCS 2011
    Singapore
    Singapore
    期間11/6/111/6/3

    Fingerprint

    Density functional theory
    Molecules
    Ionization potential
    Derivatives
    Atoms

    ASJC Scopus subject areas

    • Computer Science(all)

    これを引用

    Construction of orbital-specific hybrid functional by imposing the linearity condition for orbital energies in density functional theory. / Imamura, Yutaka; Kobayashi, Rie; Nakai, Hiromi.

    Procedia Computer Science. 巻 4 2011. p. 1151-1156.

    研究成果: Conference contribution

    Imamura, Y, Kobayashi, R & Nakai, H 2011, Construction of orbital-specific hybrid functional by imposing the linearity condition for orbital energies in density functional theory. : Procedia Computer Science. 巻. 4, pp. 1151-1156, 11th International Conference on Computational Science, ICCS 2011, Singapore, Singapore, 11/6/1. https://doi.org/10.1016/j.procs.2011.04.123
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    AU - Nakai, Hiromi

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    AB - We propose a new scheme to construct an orbital-specific (OS) hybrid functional so as to satisfy the linearity condition that the second derivative of the total energy with respect to the occupation number in Kohn-Sham density functional theory (KS-DFT) is zero. Numerical assessment confirms that the orbital energies exhibit a significantly small fractional-occupation-number dependence for NH 3 molecule. The newly proposed OS hybrid functional accurately reproduces ionization potentials (IPs) of core and valence orbitals for molecules containing second and third row atoms in the sense of Koopmans' theorem.

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    KW - Ionization potential

    KW - Linearity condition

    KW - Orbital-specific

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