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

24 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

ASJC Scopus subject areas

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

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