Approximate switching algorithms for trajectory surface hopping
نویسندگان
چکیده
منابع مشابه
Approximate switching algorithms for trajectory surface hopping
Three approximate switching algorithms for trajectory surface hopping calculations are presented using simple models to describe the dependence of the hopping probability on the nonadiabatic coupling strength. The switching algorithms are applied to the calculation of the electronic deexcitation in ethylene, methaniminium ion and trans-azobenzene. Compared with the results from the standard few...
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Trajectory-based fewest-switches surface-hopping (FSSH) dynamics simulations have become a popular and reliable theoretical tool to simulate nonadiabatic photophysical and photochemical processes. Most available FSSH methods model internal conversion. We present a generalized trajectory surface-hopping (GTSH) method for simulating both internal conversion and intersystem crossing processes on a...
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ژورنال
عنوان ژورنال: Chemical Physics
سال: 2008
ISSN: 0301-0104
DOI: 10.1016/j.chemphys.2008.04.003