Time-dependent Hartree-Fock frequency-dependent polarizability calculation applied to divide-and-conquer electronic structure method

Tsuguki Touma, Masato Kobayashi, Hiromi Nakai

    Research output: Contribution to journalArticle

    29 Citations (Scopus)

    Abstract

    This Letter describes the extension of the linear-scaling divide-and-conquer (DC) approach to the time-dependent Hartree-Fock (TDHF) method for evaluating dynamic polarizabilities. In this DC-TDHF method, the density response appeared in the coupled perturbed Hartree-Fock equation of the TDHF method as well as the unperturbed Hartree-Fock density matrix are constructed in the DC manner. Numerical assessments demonstrate that the present DC-TDHF method gives highly accurate results with less computational costs.

    Original languageEnglish
    Pages (from-to)247-252
    Number of pages6
    JournalChemical Physics Letters
    Volume485
    Issue number1-3
    DOIs
    Publication statusPublished - 2010 Jan 18

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    Electronic structure
    electronic structure
    Costs
    costs
    scaling

    ASJC Scopus subject areas

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

    Cite this

    Time-dependent Hartree-Fock frequency-dependent polarizability calculation applied to divide-and-conquer electronic structure method. / Touma, Tsuguki; Kobayashi, Masato; Nakai, Hiromi.

    In: Chemical Physics Letters, Vol. 485, No. 1-3, 18.01.2010, p. 247-252.

    Research output: Contribution to journalArticle

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