Nonadiabatic dynamics with spin-orbit couplings

In this talk I will present some recent advances in TDDFT-based nonadiabatic dynamics for molecular systems using Tully’s surface hopping. In particular, I will describe a method for the efficient simulation of intersystem crossing events, which requires the on-the-fly calculation of spin-orbit coupling matrix elements along the trajectories. This approach will be applied to the study of the photophysics of metal-organic complexes in solution and of different carbon nanostructures including graphene nanoflakes and nanotubes with different ‘wrapping’ topologies.