Alternative linear-scaling methodology for the second-order Møller-Plesset perturbation calculation based on the divide-and-conquer method

Masato Kobayashi, Yutaka Imamura, Hiromi Nakai

    Research output: Contribution to journalArticle

    116 Citations (Scopus)

    Abstract

    A new scheme for obtaining the approximate correlation energy in the divide-and-conquer (DC) method of Yang [Phys. Rev. Lett. 66, 1438 (1991)] is presented. In this method, the correlation energy of the total system is evaluated by summing up subsystem contributions, which are calculated from subsystem orbitals based on a scheme for partitioning the correlation energy. We applied this method to the second-order Møller-Plesset perturbation theory (MP2), which we call DC-MP2. Numerical assessment revealed that this scheme provides a reliable correlation energy with significantly less computational cost than the conventional MP2 calculation.

    Original languageEnglish
    Article number074103
    JournalJournal of Chemical Physics
    Volume127
    Issue number7
    DOIs
    Publication statusPublished - 2007

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    methodology
    scaling
    perturbation
    Costs
    energy
    perturbation theory
    costs
    orbitals

    ASJC Scopus subject areas

    • Atomic and Molecular Physics, and Optics

    Cite this

    Alternative linear-scaling methodology for the second-order Møller-Plesset perturbation calculation based on the divide-and-conquer method. / Kobayashi, Masato; Imamura, Yutaka; Nakai, Hiromi.

    In: Journal of Chemical Physics, Vol. 127, No. 7, 074103, 2007.

    Research output: Contribution to journalArticle

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