Implementation of Surján's density matrix formulae for calculating second-order Møller-Plesset energy

Masato Kobayashi, Hiromi Nakai

    Research output: Contribution to journalArticle

    31 Citations (Scopus)

    Abstract

    We numerically assess the method for obtaining second-order Møller-Plesset (MP2) energy from the Hartree-Fock density matrix (DM) recently proposed by Surján [Surján, Chem. Phys. Lett. 406 (2005) 318]. It is confirmed that Surján's method, referred to as DM-Laplace MP2, can obtain MP2 energy accurately by means of appropriate integral quadrature and a matrix exponential evaluation scheme. Numerical tests reveal that the Euler-Maclaurin and the Romberg numerical integration schemes can achieve milli-hartree accuracy with small quadrature points. This Letter also indicates the possibility of the application of DM-Laplace MP2 to linear-scaling self-consistent field techniques, which give approximate DM.

    Original languageEnglish
    Pages (from-to)250-255
    Number of pages6
    JournalChemical Physics Letters
    Volume420
    Issue number1-3
    DOIs
    Publication statusPublished - 2006 Mar 10

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    quadratures
    energy
    numerical integration
    self consistent fields
    scaling
    evaluation
    matrices

    ASJC Scopus subject areas

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

    Cite this

    Implementation of Surján's density matrix formulae for calculating second-order Møller-Plesset energy. / Kobayashi, Masato; Nakai, Hiromi.

    In: Chemical Physics Letters, Vol. 420, No. 1-3, 10.03.2006, p. 250-255.

    Research output: Contribution to journalArticle

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