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

ASJC Scopus subject areas

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

Fingerprint Dive into the research topics of 'Implementation of Surján's density matrix formulae for calculating second-order Møller-Plesset energy'. Together they form a unique fingerprint.

  • Cite this