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

Masato Kobayashi; Hiromi Nakai

doi:10.1016/j.cplett.2005.12.088

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）

抜粋

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
巻	420
発行部数	1-3
DOI	https://doi.org/10.1016/j.cplett.2005.12.088
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

これを引用

Kobayashi, M., & Nakai, H. (2006). Implementation of Surján's density matrix formulae for calculating second-order Møller-Plesset energy. Chemical Physics Letters, 420(1-3), 250-255. https://doi.org/10.1016/j.cplett.2005.12.088

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文献にアクセス

10.1016/j.cplett.2005.12.088