TY - JOUR
T1 - Distributed Multipolar Expansion Approach to Calculation of Excitation Energy Transfer Couplings
AU - Błasiak, Bartosz
AU - Maj, Michał
AU - Cho, Minhaeng
AU - Góra, Robert W.
N1 - Publisher Copyright:
© 2015 American Chemical Society.
Copyright:
Copyright 2015 Elsevier B.V., All rights reserved.
PY - 2015/6/30
Y1 - 2015/6/30
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=84949479979&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=84949479979&partnerID=8YFLogxK
U2 - 10.1021/acs.jctc.5b00216
DO - 10.1021/acs.jctc.5b00216
M3 - Article
AN - SCOPUS:84949479979
VL - 11
SP - 3259
EP - 3266
JO - Journal of Chemical Theory and Computation
JF - Journal of Chemical Theory and Computation
SN - 1549-9618
IS - 7
ER -