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

Masato Kobayashi, Hiromi Nakai

    Research output: Contribution to journalArticle

    49 Citations (Scopus)

    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 Møller-Plesset perturbation) systematically.

    Original languageEnglish
    Pages (from-to)2227-2237
    Number of pages11
    JournalInternational Journal of Quantum Chemistry
    Volume109
    Issue number10
    DOIs
    Publication statusPublished - 2009

    Fingerprint

    Correlation theory
    Buffers
    Correlation methods
    buffers
    direct current
    scaling
    perturbation
    interactions

    Keywords

    • Divide-and-conquer method
    • Dual-level method
    • Electron correlation
    • Linear-scaling calculation
    • Møller-Plesset perturbation

    ASJC Scopus subject areas

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

    Cite this

    Dual-level hierarchical scheme for linear-scaling divide-and-conquer correlation theory. / Kobayashi, Masato; Nakai, Hiromi.

    In: International Journal of Quantum Chemistry, Vol. 109, No. 10, 2009, p. 2227-2237.

    Research output: Contribution to journalArticle

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