An effective energy gradient expression for divide-and-conquer second-order Møller-Plesset perturbation theory

Masato Kobayashi, Hiromi Nakai

    Research output: Contribution to journalArticle

    20 Citations (Scopus)

    Abstract

    We recently proposed a linear-scaling evaluation scheme for the second-order Møller-Plesset perturbation (MP2) energy based on the divide-and-conquer (DC) method [M. Kobayashi, Y. Imamura, and H. Nakai, J. Chem. Phys. 127, 074103 (2007)10.1063/1.2761878]. In this paper, we propose an approximate but effective expression for the first derivative of the DC-MP2 energy. The present scheme evaluates the one- and two-body density matrices, which appear in the MP2 gradient formula, in the DC manner; that is, the entire matrix is obtained as the sum of subsystem matrices masked by the partition matrix. Therefore, the method requires solving only the local Z-vector equations. Illustrative applications to three types of systems, peptides, Si surface model, and delocalized polyenes, reveal the effectiveness of the present method.

    Original languageEnglish
    Article number044102
    JournalJournal of Chemical Physics
    Volume138
    Issue number4
    DOIs
    Publication statusPublished - 2013 Jan 28

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    perturbation theory
    gradients
    matrices
    Polyenes
    peptides
    energy
    partitions
    scaling
    perturbation
    evaluation
    Derivatives
    Peptides

    ASJC Scopus subject areas

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

    Cite this

    An effective energy gradient expression for divide-and-conquer second-order Møller-Plesset perturbation theory. / Kobayashi, Masato; Nakai, Hiromi.

    In: Journal of Chemical Physics, Vol. 138, No. 4, 044102, 28.01.2013.

    Research output: Contribution to journalArticle

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