Dual-level hierarchical scheme for linear-scaling divide-and-conquer correlation theory

Masato Kobayashi, Hiromi Nakai

    研究成果: Article

    49 引用 (Scopus)

    抄録

    A dual-level hierarchical scheme for the linear-scaling divide-andconquer (DC)-based correlation theory is presented as a combination of dual-buffer and dual-basis approaches. Although the dual-basis approach has been well developed, the dual-buffer approach is specific for the DC correlation method and based on the different interaction lengths between the Hartree-Fock and correlation methods. This study performs numerical assessments of the dual-buffer DC-MP2 (second-order Møller-Plesset perturbation) systematically.

    元の言語English
    ページ(範囲)2227-2237
    ページ数11
    ジャーナルInternational Journal of Quantum Chemistry
    109
    発行部数10
    DOI
    出版物ステータスPublished - 2009

    Fingerprint

    Correlation theory
    Buffers
    Correlation methods
    buffers
    direct current
    scaling
    perturbation
    interactions

    ASJC Scopus subject areas

    • Condensed Matter Physics
    • Atomic and Molecular Physics, and Optics
    • Physical and Theoretical Chemistry

    これを引用

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    abstract = "A dual-level hierarchical scheme for the linear-scaling divide-andconquer (DC)-based correlation theory is presented as a combination of dual-buffer and dual-basis approaches. Although the dual-basis approach has been well developed, the dual-buffer approach is specific for the DC correlation method and based on the different interaction lengths between the Hartree-Fock and correlation methods. This study performs numerical assessments of the dual-buffer DC-MP2 (second-order M{\o}ller-Plesset perturbation) systematically.",
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    AB - A dual-level hierarchical scheme for the linear-scaling divide-andconquer (DC)-based correlation theory is presented as a combination of dual-buffer and dual-basis approaches. Although the dual-basis approach has been well developed, the dual-buffer approach is specific for the DC correlation method and based on the different interaction lengths between the Hartree-Fock and correlation methods. This study performs numerical assessments of the dual-buffer DC-MP2 (second-order Møller-Plesset perturbation) systematically.

    KW - Divide-and-conquer method

    KW - Dual-level method

    KW - Electron correlation

    KW - Linear-scaling calculation

    KW - Møller-Plesset perturbation

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