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Distributed Multipolar Expansion Approach to Calculation of Excitation Energy Transfer Couplings

Authors
Blasiak, BartoszMaj, MichalCho, MinhaengGora, Robert W.
Issue Date
7월-2015
Publisher
AMER CHEMICAL SOC
Citation
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, v.11, no.7, pp.3259 - 3266
Indexed
SCIE
SCOPUS
Journal Title
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume
11
Number
7
Start Page
3259
End Page
3266
URI
https://scholar.korea.ac.kr/handle/2021.sw.korea/93113
DOI
10.1021/acs.jctc.5b00216
ISSN
1549-9618
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 4 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 TrCAM.M 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.
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