A Practical Approach to Wave Function Propagation, Hopping Probabilities, and Time Steps in Surface Hopping Calculations.
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DOI: 10.1021/acs.jctc.3c00126
Abstract: We compare several established approaches for propagating wave functions and calculating hopping probabilities within the fewest switches surface hopping (FSSH) algorithm for difficult cases with many electronic states and many trivial crossings. If only a… read more here.
Keywords: time; surface hopping; time steps; hopping probabilities ... See more keywords