Improving the Efficiency of Monte Carlo Surface Hopping Calculations

A surface hopping method with a Monte Carlo procedure for deciding whether to hop at each step along the classical trajectories used in the semiclassical calculation is discussed. It is shown for a simple one-dimensional model problem that the numerical efficiency of the method can be improved by averaging over several copies of the sections of each trajectory that span the interaction regions. The use of Sobol sequences in the selection of the initial momentum for the trajectories is also explored. It is found that accurate results can be obtained with relatively small trajectory samples.