Nonadiabatic dynamics with trajectory surface hopping method

Abstract

AbstractThe trajectory surface hopping (TSH) method is a general methodology for dynamics propagation of nonadiabatic systems. It is based on the hypothesis that the time evolution of a wave packet through a potential‐energy branching region can be approximated by an ensemble of independent semiclassical trajectories stochastically distributed among the branched surfaces. As it was proposed about 40 years ago, the TSH methodology has become one of the main tools for nonadiabatic dynamics propagation in molecular physics and chemistry. One reason for this success lies on its intuitive conceptual background allied to its high computational efficiency when compared to full quantum mechanical propagation. In this work, the TSH method is reviewed and applications from different fields are surveyed. © 2011 John Wiley & Sons, Ltd. WIREs Comput Mol Sci 2011 1 620–633 DOI: 10.1002/wcms.64This article is categorized under: Theoretical and Physical Chemistry > Reaction Dynamics and Kinetics