Harvesting and applications of solar energy requires an understanding of the dynamical response of novel materials on the nanometer scale. We have developed state-of-the-art non-adiabatic molecular dynamics techniques and implemented them within time-dependent density functional theory in order to model the ultrafast photoinduced processes in these materials at the atomistic level, and in real time. The talk will focus on the photo-initiated charge transfer at the molecule-semiconductor interfaces and multiple excitons which can be generated in semiconductor quantum dots in competition with various relaxation processes.