Distributed Multipolar Expansion Approach to Calculation of Excitation Energy Transfer Couplings

Bartosz Błasiak, Michał Maj, Minhaeng Cho, Robert W. Góra

Research output: Contribution to journalArticle

11 Citations (Scopus)

Abstract

We propose a new approach for estimating the electrostatic part of the excitation energy transfer (EET) coupling between electronically excited chromophores based on the transition density-derived cumulative atomic multipole moments (TrCAMM). In this approach, the transition potential of a chromophore is expressed in terms of truncated distributed multipolar expansion and analytical formulas for the TrCAMMs are derived. The accuracy and computational feasibility of the proposed approach is tested against the exact Coulombic couplings, and various multipole expansion truncation schemes are analyzed. The results of preliminary calculations show that the TrCAMM approach is capable of reproducing the exact Coulombic EET couplings accurately and efficiently and is superior to other widely used schemes: the transition charges from electrostatic potential (TrESP) and the transition density cube (TDC) method.

Original languageEnglish
Pages (from-to)3259-3266
Number of pages8
JournalJournal of Chemical Theory and Computation
Volume11
Issue number7
DOIs
Publication statusPublished - 2015 Jun 30

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Computer Science Applications

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