期刊
JOURNAL OF CHEMICAL PHYSICS
卷 143, 期 13, 页码 -出版社
AIP Publishing
DOI: 10.1063/1.4930549
关键词
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资金
- (U.S.) Air Force Office of Scientific Research (USAFOSR) PECASE award under AFOSR [FA9950-13-1-0157]
- Cottrell Research Scholar Fellowship
- David and Lucille Packard Fellowship
We investigate a simple approach to compute a non-adiabatic thermal rate constant using the fewest switches surface hopping (FSSH) dynamics. We study the effects of both decoherence (using our augmented-FSSH (A-FSSH) algorithm) and forbidden hops over a large range of parameters, including high and low friction regimes, and weak and strong electronic coupling regimes. Furthermore, when possible, we benchmark our results against exact hierarchy equations of motion results, where we usually find a maximum error of roughly a factor of two (at reasonably large temperatures). In agreement with Hammes-Schiffer and Tully, we find that a merger of transition state theory and surface hopping can be both accurate and efficient when performed correctly. We further show that detailed balance is followed approximately by A-FSSH dynamics. (C) 2015 AIP Publishing LLC.
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