Divide-and-conquer self-consistent field calculation for open-shell systems: Implementation and application

Masato Kobayashi, Takeshi Yoshikawa, Hiromi Nakai

研究成果: Article査読

35 被引用数 (Scopus)

抄録

In this Letter, the divide-and-conquer (DC) linear-scaling self-consistent field method is extended to the spin-unrestricted Hartree-Fock (UHF) method or Kohn-Sham density functional theory (UDFT) for treating large open-shell systems. Although the DC method is one of the fragmentation-based linear-scaling schemes, the present DC-UHF/UDFT framework can avoid specifying the number of up- and down-spin electrons in each fragment by introducing up- and down-spin Fermi levels. Test calculations for oligothiophenes demonstrate the high efficiency and accuracy of the DC-UHF/UDFT method even for spin-delocalized systems.

本文言語English
ページ(範囲)172-177
ページ数6
ジャーナルChemical Physics Letters
500
1-3
DOI
出版ステータスPublished - 2010 11 10

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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