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

Masato Kobayashi, Takeshi Yoshikawa, Hiromi Nakai

    Research output: Contribution to journalArticle

    34 Citations (Scopus)

    Abstract

    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.

    Original languageEnglish
    Pages (from-to)172-177
    Number of pages6
    JournalChemical Physics Letters
    Volume500
    Issue number1-3
    DOIs
    Publication statusPublished - 2010 Nov 10

    Fingerprint

    Fermi level
    Density functional theory
    self consistent fields
    Electrons
    scaling
    electron spin
    fragmentation
    fragments
    density functional theory

    ASJC Scopus subject areas

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

    Cite this

    Divide-and-conquer self-consistent field calculation for open-shell systems : Implementation and application. / Kobayashi, Masato; Yoshikawa, Takeshi; Nakai, Hiromi.

    In: Chemical Physics Letters, Vol. 500, No. 1-3, 10.11.2010, p. 172-177.

    Research output: Contribution to journalArticle

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