期刊
CHEMICAL PHYSICS LETTERS
卷 691, 期 -, 页码 91-97出版社
ELSEVIER
DOI: 10.1016/j.cplett.2017.10.061
关键词
Multi-state density functional theory; Electronic coupling; Diabatic states; Charge transfer processes
资金
- National Natural Science Foundation of China [91541124]
- National Science Foundation for Young Scientists of China [3A515AN91449]
The multi-state density functional theory (MSDFT) provides a convenient way to estimate electronic coupling of charge transfer processes based on a diabatic representation. Its performance has been benchmarked against the HAB11 database with a mean unsigned error (MUE) of 17 meV between MSDFT and ab initio methods. The small difference may be attributed to different representations, diabatic from MSDFT and adiabatic from ab initio calculations. In this discussion, we conclude that MSDFT provides a general and efficient way to estimate the electronic coupling for charge-transfer rate calculations based on the Marcus-Hush model. (C) 2017 Elsevier B.V. All rights reserved.
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