Non-adiabatic molecular dynamics with electron transitions

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. Trajectory surface hopping method within highly efficient electronic structure method Kohn-Sham density functional theory will be presented. The non-adiabatic coupling term is the main quantity in non-adiabatic molecular dynamics, providing coupling between electrons and nuclei. Calculation of non-adiabatic coupling term in a basis set of local orbitals will be discussed. Some examples of non-adiabatic coupling term calculation together with practical non-adiabatic molecular dynamics simulations of photochemical reactions will be presented.