Ab initio MO-CI based quantum master equation approach: Exciton dynamics of weakly and strongly coupled J-type aggregates

Ryohei Kishi, Masayoshi Nakano, Takuya Minami, Hitoshi Fukui, Hiroshi Nagai, Kyohei Yoneda, Hideaki Takahashi

Research output: Contribution to journalArticlepeer-review

2 Citations (Scopus)

Abstract

In order to investigate the time evolutions of electron and hole distributions in weakly and strongly coupled H2 dimer models, we employ a novel dynamic exciton expression derived from the exciton density matrices calculated by the quantum master equation combined with the ab initio molecular orbital (MO)-configuration interaction (CI) method. The oscillation of exciton distribution over the monomers is observed in case of small inter-monomer distance, where the coupled dipole approximation is invalid. The result originates in the covalent character of inter-monomer interaction in the first excited state, i.e., delocalized character of LUMO distribution.

Original languageEnglish
Pages (from-to)2194-2197
Number of pages4
JournalSynthetic Metals
Volume159
Issue number21-22
DOIs
Publication statusPublished - 2009 Nov
Externally publishedYes

Keywords

  • Ab initio MO method
  • Exciton
  • Polarization
  • Quantum master equation

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering
  • Metals and Alloys
  • Materials Chemistry

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