Fractional-occupation-number based divide-and-conquer coupled-cluster theory

    研究成果: Article

    抄録

    We have extended the divide-and-conquer (DC) coupled-cluster with singles and doubles (CCSD) to a fractional occupation number (FON) formalism, denoted as FON-DC-CCSD, using the thermal Wick theorem. The motivation is to address the inconsistency in the treatment of orbital occupations between the DC-based Hartree–Fock and the DC-CCSD methods, which adopt the Fermi distribution function and the step function for orbital occupation, respectively. Numerical applications involving polyene chains and single-walled carbon nanotubes confirm that the proposed FON-DC-CCSD method reduces both energy errors and computational costs compared with the conventional DC-CCSD method.

    元の言語English
    ページ(範囲)184-189
    ページ数6
    ジャーナルChemical Physics Letters
    712
    DOI
    出版物ステータスPublished - 2018 11 16

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    Polyenes
    Single-walled carbon nanotubes (SWCN)
    occupation
    Distribution functions
    Costs
    orbitals
    wicks
    step functions
    theorems
    distribution functions
    carbon nanotubes
    Hot Temperature
    formalism
    costs

    ASJC Scopus subject areas

    • Physics and Astronomy(all)
    • Physical and Theoretical Chemistry

    これを引用

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    title = "Fractional-occupation-number based divide-and-conquer coupled-cluster theory",
    abstract = "We have extended the divide-and-conquer (DC) coupled-cluster with singles and doubles (CCSD) to a fractional occupation number (FON) formalism, denoted as FON-DC-CCSD, using the thermal Wick theorem. The motivation is to address the inconsistency in the treatment of orbital occupations between the DC-based Hartree–Fock and the DC-CCSD methods, which adopt the Fermi distribution function and the step function for orbital occupation, respectively. Numerical applications involving polyene chains and single-walled carbon nanotubes confirm that the proposed FON-DC-CCSD method reduces both energy errors and computational costs compared with the conventional DC-CCSD method.",
    author = "Takeshi Yoshikawa and Hiromi Nakai",
    year = "2018",
    month = "11",
    day = "16",
    doi = "10.1016/j.cplett.2018.09.056",
    language = "English",
    volume = "712",
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    journal = "Chemical Physics Letters",
    issn = "0009-2614",
    publisher = "Elsevier",

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    T1 - Fractional-occupation-number based divide-and-conquer coupled-cluster theory

    AU - Yoshikawa, Takeshi

    AU - Nakai, Hiromi

    PY - 2018/11/16

    Y1 - 2018/11/16

    N2 - We have extended the divide-and-conquer (DC) coupled-cluster with singles and doubles (CCSD) to a fractional occupation number (FON) formalism, denoted as FON-DC-CCSD, using the thermal Wick theorem. The motivation is to address the inconsistency in the treatment of orbital occupations between the DC-based Hartree–Fock and the DC-CCSD methods, which adopt the Fermi distribution function and the step function for orbital occupation, respectively. Numerical applications involving polyene chains and single-walled carbon nanotubes confirm that the proposed FON-DC-CCSD method reduces both energy errors and computational costs compared with the conventional DC-CCSD method.

    AB - We have extended the divide-and-conquer (DC) coupled-cluster with singles and doubles (CCSD) to a fractional occupation number (FON) formalism, denoted as FON-DC-CCSD, using the thermal Wick theorem. The motivation is to address the inconsistency in the treatment of orbital occupations between the DC-based Hartree–Fock and the DC-CCSD methods, which adopt the Fermi distribution function and the step function for orbital occupation, respectively. Numerical applications involving polyene chains and single-walled carbon nanotubes confirm that the proposed FON-DC-CCSD method reduces both energy errors and computational costs compared with the conventional DC-CCSD method.

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    JF - Chemical Physics Letters

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