General Trajectory Surface Hopping Method for Ultrafast Nonadiabatic Dynamics

Abstract

Nonadiabatic dynamics is a central concept in the study of ultrafast chemical and physical processes, especially light-induced processes. One method to computationally study such processes is provided by the "Surface Hopping including ARbitrary Couplings" (SHARC) approach, which we present here. We focus on a general description of the involved approximations, and the strengths and limitations of the approach. We also discuss the choice of electronic structure method and give an overview over techniques to analyze the trajectories obtained in the simulations