title: On surface hopping and time-reversal.
abstract: While individual Tully-style fewest switches surface hopping (FSSH) trajectories are stochastic and cannot be inverted in time, it is possible to reverse in time the dynamics of a swarm of FSSH trajectories. Here we show exactly how to invert such dynamics, and we investigate the stability of such time-reversed surface hopping dynamics. We demonstrate that FSSH trajectories can be inverted successfully for short time periods, but the time-reversed dynamics become unstable for long times with multiple hopping events. We argue that this instability of FSSH going backward in time can be correlated with the stability of the FSSH algorithm going forward in time.
authors: Department of Chemistry, University of Pennsylvania , Philadelphia, Pennsylvania 19104, United States.
authors: Joseph E
authors: JE
authors: Subotnik
authors: Young Min
authors: YM
authors: Rhee