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

Masato Kobayashi, Hiromi Nakai

    研究成果: Article

    31 引用 (Scopus)

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    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.

    元の言語English
    ページ(範囲)250-255
    ページ数6
    ジャーナルChemical Physics Letters
    420
    発行部数1-3
    DOI
    出版物ステータスPublished - 2006 3 10

      フィンガープリント

    ASJC Scopus subject areas

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

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