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*

*この研究の対応する著者

研究成果: Article査読

30 被引用数 (Scopus)

抄録

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.

本文言語English
ページ(範囲)5565-5573
ページ数9
ジャーナルJournal of Physical Chemistry B
117
18
DOI
出版ステータスPublished - 2013 5 9

ASJC Scopus subject areas

  • 物理化学および理論化学
  • 表面、皮膜および薄膜
  • 材料化学

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