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Published in

Wiley, Journal of the Chinese Chemical Society, 3B(50), p. 745-756, 2003

DOI: 10.1002/jccs.200300106

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Theoretical Study of Photosynthetic Light-Harvesting Processes: Application of Time-Dependent Density Functional Theory

Journal article published in 2003 by Chao-Ping Hsu ORCID
This paper was not found in any repository; the policy of its publisher is unknown or unclear.
This paper was not found in any repository; the policy of its publisher is unknown or unclear.

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Abstract

We review recent progress in the area of theoretical investigations of light-harvesting processes. The ap-plication of time-dependent density functional theory (TDDFT) in the calculation of excitation energy trans-fer coupling factor will be emphasized. The effect of a dielectric environment can be obtained through a re-sponse theory based on TDDFT formalism. As an example of applicability of TDDFT, the role of a transition forbidden S 1 state of carotenoid in a light-harvesting complex LH2 is discussed in detail. The applicability of TDDFT to states with charge-transfer character is also discussed with a few examples in the literature. Finally we briefly review works on the applications of TDDFT for excitations in chlorophylls and bacteriochloro-phylls.