Abstract:
Non-adiabatic molecular dynamics provides an important tool for the study of photochemical reactions, which has potential application in many fields. Non-adiabatic molecular dynamics is rapidly developing field of research and various non-adiabatic methods based on quantum or classical trajectories were developed. One of the most commonly used method is trajectory surface hopping method, which offer an interesting compromise between accuracy and efficiency for the simulation of large-scales molecular systems.
