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 nonad iabatic molecular dynamics calculations. We present an improved, functional ly simpler algorithm for the continuous surface switching method for nonadi abatic trajectory calculations. We show that this new algorithm satisfies n ine criteria of reasonableness, whereas the original method satisfied only five of these; and we show that the accuracy of the new algorithm is somewh at better than the accuracy of the original method. (C) 2001 American Insti tute of Physics.