Electronically nonadiabatic trajectories: Continuous surface switching II

This paper presents several criteria that should be satisfied by any method such as the original continuous surface switching method that attempts to combine elements of the trajectory surface hopping method with elements of the self-consistent potential method for semiclassical electronically nonadiabatic molecular dynamics calculations. We present an improved, functionally simpler algorithm for the continuous surface switching method for nonadiabatic trajectory calculations. We show that this new algorithm satisfies nine criteria of reasonableness, whereas the original method satisfied only five of these; and we show that the accuracy of the new algorithm is somewhat better than the accuracy of the original method.