Dual-level hierarchical scheme for linear-scaling divide-and-conquer correlation theory

Masato Kobayashi, Hiromi Nakai

Research output: Contribution to journalArticle

49 Citations (Scopus)

Abstract

A dual-level hierarchical scheme for the linear-scaling divide-andconquer (DC)-based correlation theory is presented as a combination of dual-buffer and dual-basis approaches. Although the dual-basis approach has been well developed, the dual-buffer approach is specific for the DC correlation method and based on the different interaction lengths between the Hartree-Fock and correlation methods. This study performs numerical assessments of the dual-buffer DC-MP2 (second-order Møller-Plesset perturbation) systematically.

Original languageEnglish
Pages (from-to)2227-2237
Number of pages11
JournalInternational Journal of Quantum Chemistry
Volume109
Issue number10
DOIs
Publication statusPublished - 2009 Jul 9

Keywords

  • Divide-and-conquer method
  • Dual-level method
  • Electron correlation
  • Linear-scaling calculation
  • Møller-Plesset perturbation

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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