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

Abstract

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.

Authors:
ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [3]; ORCiD logo [1]
  1. Univ. of Michigan, Ann Arbor, MI (United States)
  2. Univ. of Michigan, Ann Arbor, MI (United States); Kent State Univ., Kent, OH (United States)
  3. Kent State Univ., Kent, OH (United States)
Publication Date:
Research Org.:
Kent State Univ., Kent, OH (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1511173
Alternate Identifier(s):
OSTI ID: 1377138
Grant/Contract Number:  
SC0016501
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 148; Journal Issue: 10; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Kananenka, Alexei A., Sun, Xiang, Schubert, Alexander, Dunietz, Barry D., and Geva, Eitan. A comparative study of different methods for calculating electronic transition rates. United States: N. p., 2017. Web. doi:10.1063/1.4989509.
Kananenka, Alexei A., Sun, Xiang, Schubert, Alexander, Dunietz, Barry D., & Geva, Eitan. A comparative study of different methods for calculating electronic transition rates. United States. doi:10.1063/1.4989509.
Kananenka, Alexei A., Sun, Xiang, Schubert, Alexander, Dunietz, Barry D., and Geva, Eitan. Tue . "A comparative study of different methods for calculating electronic transition rates". United States. doi:10.1063/1.4989509. https://www.osti.gov/servlets/purl/1511173.
@article{osti_1511173,
title = {A comparative study of different methods for calculating electronic transition rates},
author = {Kananenka, Alexei A. and Sun, Xiang and Schubert, Alexander and Dunietz, Barry D. and Geva, Eitan},
abstractNote = {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.},
doi = {10.1063/1.4989509},
journal = {Journal of Chemical Physics},
number = 10,
volume = 148,
place = {United States},
year = {2017},
month = {8}
}

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Cited by: 3 works
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Figures / Tables:

FIG. 1 FIG. 1: Four nonequilibrium initial states of s ∈ {−1, 1, 3, 5} (orange) are considered in the (a) normal (ωDA = 0.0) and (b) inverted (ωDA = 2.0) regions. The donor (red) and acceptor (blue) PESs are plotted along the GOA model’s primary mode coordinate with a frequency ofmore » Ω = 0.5 and an equilibrium displacement of 2 y0 = 2.« less

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