期刊
JOURNAL OF PHYSICAL CHEMISTRY B
卷 118, 期 28, 页码 8108-8117出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp5011346
关键词
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资金
- Air Force Office of Science Research PECASE award under AFOSR [FA9550-13-1-0157]
- Alfred P. Sloan Research Fellowship
- David and Lucille Packard Fellowship
We compare the dynamics of Fewest Switches Surface Hopping (FSSH) in different parameter regimes of the spin-boson model. We show that for exceptional regions of the spin-boson parameter space, FSSH dynamics are in fact time-reversible. In these rare instances, FSSH does recover the correct Marcus rate scaling (as a function of diabatic coupling) without the addition of decoherence. In regions where dynamics are irreversible, however, FSSH does not recover the correct Marcus rate scaling. Finally, by comparing the friction dependence of rates predicted by various decoherence schemes to an analytic result by Zusman, we provide yet more evidence that the method of introducing decoherence has a qualitative effect on the accuracy of results and this effect must be treated carefully.
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