Surface Hopping Dynamics with Exciton Models in a Semiempirical Framework

The study of energy/charge transfer and other aspects of nonadiabatic dynamics in multichromophoric systems is not computationally feasible, and therefore it calls for employing some sort of ”divide and conquer” strategy. In this respect, exciton models applied to nonadiabatic dynamics showed to be an interesting approach, and can be employed to perform explicit full-dimensional simulations of the nonadiabatic dynamics of the multichromophoric system. The research activity presented in this thesis is focused on the formulation and implementation of exciton models to treat excited states in systems containing several chromophores, combining the QM/MM strategy with the semiempirical Floating Occupation Molecular Orbitals-Configuration Interaction (FOMO-CI) electronic structure method in a surface hopping algorithm.