Simulation Methods

The theoretical treatment of the time-dependent nonadiabatic phenomena for molecular systems is a formidable challenge in many levels, from the description of the excited states to the time propagation of their properties. Given that the full quantum mechanical solution of such problems for large molecules is out of question, several semiclassical approaches have been developed in the last half century to tackle the problem.

Our group dedicates to the development of tools for excited-state research, including nonadiabatic dynamics and spectrum simulations. In particular, we are among the main developers of the NEWTON-X program for surface hopping simulations.