Alternative linear-scaling methodology for the second-order Møller-Plesset perturbation calculation based on the divide-and-conquer method

Masato Kobayashi, Yutaka Imamura, Hiromi Nakai*

*この研究の対応する著者

研究成果: Article査読

126 被引用数 (Scopus)

抄録

A new scheme for obtaining the approximate correlation energy in the divide-and-conquer (DC) method of Yang [Phys. Rev. Lett. 66, 1438 (1991)] is presented. In this method, the correlation energy of the total system is evaluated by summing up subsystem contributions, which are calculated from subsystem orbitals based on a scheme for partitioning the correlation energy. We applied this method to the second-order Møller-Plesset perturbation theory (MP2), which we call DC-MP2. Numerical assessment revealed that this scheme provides a reliable correlation energy with significantly less computational cost than the conventional MP2 calculation.

本文言語English
論文番号074103
ジャーナルJournal of Chemical Physics
127
7
DOI
出版ステータスPublished - 2007

ASJC Scopus subject areas

  • 物理学および天文学(全般)
  • 物理化学および理論化学

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