Development of an excited-state calculation method for large systems using dynamical polarizability: A divide-and-conquer approach at the time-dependent density functional level

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    7 Citations (Scopus)

    Abstract

    In this study, we developed an excited-state calculation method for large systems using dynamical polarizabilities at the time-dependent density functional theory level. Three equivalent theories, namely, coupled-perturbed self-consistent field (CPSCF), random phase approximation (RPA), and Green function (GF), were extended to linear-scaling methods using the divide-and-conquer (DC) technique. The implementations of the standard and DC-based CPSCF, RPA, and GF methods are described. Numerical applications of these methods to polyene chains, single-wall carbon nanotubes, and water clusters confirmed the accuracy and efficiency of the DC-based methods, especially DC-GF.

    Original languageEnglish
    Article number124123
    JournalJournal of Chemical Physics
    Volume146
    Issue number12
    DOIs
    Publication statusPublished - 2017 Mar 28

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    Excited states
    Green's function
    dynamical systems
    Dynamical systems
    Green's functions
    self consistent fields
    excitation
    Polyenes
    Carbon Nanotubes
    approximation
    Density functional theory
    carbon nanotubes
    density functional theory
    scaling
    Water
    water

    ASJC Scopus subject areas

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

    Cite this

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    title = "Development of an excited-state calculation method for large systems using dynamical polarizability: A divide-and-conquer approach at the time-dependent density functional level",
    abstract = "In this study, we developed an excited-state calculation method for large systems using dynamical polarizabilities at the time-dependent density functional theory level. Three equivalent theories, namely, coupled-perturbed self-consistent field (CPSCF), random phase approximation (RPA), and Green function (GF), were extended to linear-scaling methods using the divide-and-conquer (DC) technique. The implementations of the standard and DC-based CPSCF, RPA, and GF methods are described. Numerical applications of these methods to polyene chains, single-wall carbon nanotubes, and water clusters confirmed the accuracy and efficiency of the DC-based methods, especially DC-GF.",
    author = "Hiromi Nakai and Takeshi Yoshikawa",
    year = "2017",
    month = "3",
    day = "28",
    doi = "10.1063/1.4978952",
    language = "English",
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    journal = "Journal of Chemical Physics",
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    publisher = "American Institute of Physics Publising LLC",
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    TY - JOUR

    T1 - Development of an excited-state calculation method for large systems using dynamical polarizability

    T2 - A divide-and-conquer approach at the time-dependent density functional level

    AU - Nakai, Hiromi

    AU - Yoshikawa, Takeshi

    PY - 2017/3/28

    Y1 - 2017/3/28

    N2 - In this study, we developed an excited-state calculation method for large systems using dynamical polarizabilities at the time-dependent density functional theory level. Three equivalent theories, namely, coupled-perturbed self-consistent field (CPSCF), random phase approximation (RPA), and Green function (GF), were extended to linear-scaling methods using the divide-and-conquer (DC) technique. The implementations of the standard and DC-based CPSCF, RPA, and GF methods are described. Numerical applications of these methods to polyene chains, single-wall carbon nanotubes, and water clusters confirmed the accuracy and efficiency of the DC-based methods, especially DC-GF.

    AB - In this study, we developed an excited-state calculation method for large systems using dynamical polarizabilities at the time-dependent density functional theory level. Three equivalent theories, namely, coupled-perturbed self-consistent field (CPSCF), random phase approximation (RPA), and Green function (GF), were extended to linear-scaling methods using the divide-and-conquer (DC) technique. The implementations of the standard and DC-based CPSCF, RPA, and GF methods are described. Numerical applications of these methods to polyene chains, single-wall carbon nanotubes, and water clusters confirmed the accuracy and efficiency of the DC-based methods, especially DC-GF.

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    JO - Journal of Chemical Physics

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