TY - JOUR

T1 - Implementation of Surján's density matrix formulae for calculating second-order Møller-Plesset energy

AU - Kobayashi, Masato

AU - Nakai, Hiromi

N1 - Funding Information:
We thank Mr. Michio Katouda for valuable discussions about the Laplace MP2. This work was supported by a Grant-in-Aid for Exploratory Research ‘KAKENHI 16655010’ from the Japanese Ministry of Education, Culture, Sports, Science and Technology (MEXT), by a NAREGI Nano Science Project from MEXT, and by the 21st Century Center Of Excellence (21COE) ‘Practical Nano-Chemistry’ from MEXT. The calculations were performed in part at the Research Center for Computational Science (RCCS) of National Institutes of Natural Sciences.

PY - 2006/3/10

Y1 - 2006/3/10

N2 - 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.

AB - 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.

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U2 - 10.1016/j.cplett.2005.12.088

DO - 10.1016/j.cplett.2005.12.088

M3 - Article

AN - SCOPUS:33344456194

SN - 0009-2614

VL - 420

SP - 250

EP - 255

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 1-3

ER -