### 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 language | English |
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Pages (from-to) | 250-255 |

Number of pages | 6 |

Journal | Chemical Physics Letters |

Volume | 420 |

Issue number | 1-3 |

DOIs | |

Publication status | Published - 2006 Mar 10 |

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### ASJC Scopus subject areas

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

### Cite this

**Implementation of Surján's density matrix formulae for calculating second-order Møller-Plesset energy.** / Kobayashi, Masato; Nakai, Hiromi.

Research output: Contribution to journal › Article

*Chemical Physics Letters*, vol. 420, no. 1-3, pp. 250-255. https://doi.org/10.1016/j.cplett.2005.12.088

}

TY - JOUR

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

AU - Kobayashi, Masato

AU - Nakai, Hiromi

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.

UR - http://www.scopus.com/inward/record.url?scp=33344456194&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=33344456194&partnerID=8YFLogxK

U2 - 10.1016/j.cplett.2005.12.088

DO - 10.1016/j.cplett.2005.12.088

M3 - Article

AN - SCOPUS:33344456194

VL - 420

SP - 250

EP - 255

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

IS - 1-3

ER -