Novel approach to excited-state calculations of large molecules based on divide-and-conquer method: Application to photoactive yellow protein

Takeshi Yoshikawa, Masato Kobayashi, Atsuhiko Fujii, Hiromi Nakai

    Research output: Contribution to journalArticle

    23 Citations (Scopus)

    Abstract

    In this study, the divide-and-conquer (DC) method is extended to configuration-interaction singles, time-dependent density functional, and symmetry-adapted cluster configuration interaction (SACCI) theories for enabling excited-state calculations of large systems. In DC-based excited-state theories, one subsystem is selected as the excitation subsystem and analyzed via excited-state calculations. Test calculations for formaldehyde in water and a conjugated aldehyde demonstrate the high accuracy and effectiveness of these methods. To demonstrate the efficiency of the method, we calculated the π-π* excited state of photoactive yellow protein (PYP). The numerical applications to PYP confirm that the DC-SACCI method significantly accelerates the excited-state calculations while maintaining high accuracy.

    Original languageEnglish
    Pages (from-to)5565-5573
    Number of pages9
    JournalJournal of Physical Chemistry B
    Volume117
    Issue number18
    DOIs
    Publication statusPublished - 2013 May 9

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    ASJC Scopus subject areas

    • Physical and Theoretical Chemistry
    • Materials Chemistry
    • Surfaces, Coatings and Films

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