A comparative study of different methods for calculating electronic transition rates

Kananenka, Alexei A.; Sun, Xiang; Schubert, Alexander; Dunietz, Barry D.; Geva, Eitan

doi:10.1063/1.4989509

Title: A comparative study of different methods for calculating electronic transition rates

Journal Article · Tue Aug 29 00:00:00 EDT 2017 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4989509· OSTI ID:1511173

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Univ. of Michigan, Ann Arbor, MI (United States)
Univ. of Michigan, Ann Arbor, MI (United States); Kent State Univ., Kent, OH (United States)
Kent State Univ., Kent, OH (United States)

We present a comprehensive comparison of the following mixed quantum-classical methods for calculating electronic transition rates: (1) nonequilibrium Fermi’s golden rule, (2) mixed quantum-classical Liouville method, (3) mean-field (Ehrenfest) mixed quantum-classical method, and (4) fewest switches surface-hopping method (in diabatic and adiabatic representations). The comparison is performed on the Garg-Onuchic-Ambegaokar benchmark charge-transfer model, over a broad range of temperatures and electronic coupling strengths, with different nonequilibrium initial states, in the normal and inverted regimes. Under weak to moderate electronic coupling, the nonequilibrium Fermi’s golden rule rates are found to be in good agreement with the rates obtained via the mixed quantum-classical Liouville method that coincides with the fully quantum-mechanically exact results for the model system under study. Furthermore our results suggest that the nonequilibrium Fermi’s golden rule can serve as an inexpensive yet accurate alternative to Ehrenfest and the fewest switches surface-hopping methods.

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Research Organization:: Kent State Univ., Kent, OH (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: SC0016501

OSTI ID:: 1511173

Alternate ID(s):: OSTI ID: 1377138

Journal Information:: Journal of Chemical Physics, Vol. 148, Issue 10; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 15 works

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