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

Masato Kobayashi, Hiromi Nakai

研究成果: Article査読

33 被引用数 (Scopus)

抄録

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.

本文言語English
ページ(範囲)250-255
ページ数6
ジャーナルChemical Physics Letters
420
1-3
DOI
出版ステータスPublished - 2006 3 10

ASJC Scopus subject areas

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

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