Finite-field evaluation of static (hyper)polarizabilities based on the linear-scaling divide-and-conquer method

Tsuguki Touma, Masato Kobayashi, Hiromi Nakai

    Research output: Contribution to journalArticle

    10 Citations (Scopus)

    Abstract

    This article describes the finite-field (FF) approach for calculating static (hyper)polarizabilities based on the divide-and-conquer (DC) method. The method is assessed by the Hartree-Fock (HF) and post-HF calculations of π-conjugated model systems: a terminal donor or acceptor substituent on polyene chains. The DC-FF approach enables the evaluation of molecular polarizabilities with highly accurate coupled-cluster theory. Numerical assessments demonstrate that the (hyper)polarizabilities calculated by the present DC-FF method agree with the conventional FF results to within a few percent by employing an appropriate buffer size.

    Original languageEnglish
    Pages (from-to)701-709
    Number of pages9
    JournalTheoretical Chemistry Accounts
    Volume130
    Issue number4-6
    DOIs
    Publication statusPublished - 2011 Dec

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    Keywords

    • Correlation theory
    • Divide-and-conquer
    • Finite-field method
    • Hyperpolarizability
    • Linear-scaling
    • Nonlinear optics

    ASJC Scopus subject areas

    • Physical and Theoretical Chemistry

    Cite this

    Finite-field evaluation of static (hyper)polarizabilities based on the linear-scaling divide-and-conquer method. / Touma, Tsuguki; Kobayashi, Masato; Nakai, Hiromi.

    In: Theoretical Chemistry Accounts, Vol. 130, No. 4-6, 12.2011, p. 701-709.

    Research output: Contribution to journalArticle

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