Implementation of divide-and-conquer method including hartree-fock exchange interaction

Tomoko Akama, Masato Kobayashi, Hiromi Nakai*

*この研究の対応する著者

研究成果: Article査読

107 被引用数 (Scopus)

抄録

The divide-and-conquer (DC) method, which is one of the linear-scaling methods avoiding explicit diagonalization of the Fock matrix, has been applied mainly to pure density functional theory (DFT) or semiempirical molecular orbital calculations so far. The present study applies the DC method to such calculations including the Hartree-Fock (HF) exchange terms as the HF and hybrid HF/DFT. Reliability of the DC-HF and DC-hybrid HF/DFT is found to be strongly dependent on the cut-off radius, which defines the localization region in the DC formalism. This dependence on the cut-off radius is assessed from various points of view: that is, total energy, energy components, local energies, and density of states. Additionally, to accelerate the self-consistent field convergence in DC calculations, a new convergence technique is proposed.

本文言語English
ページ(範囲)2003-2012
ページ数10
ジャーナルJournal of Computational Chemistry
28
12
DOI
出版ステータスPublished - 2007 9 1

ASJC Scopus subject areas

  • 化学 (全般)
  • 計算数学

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