Abstract
The Pisa research unit (PI-RU) will focus on the dynamics of ultrafast photoinduced processes (in the femtosecond-picosecond timescale), for which quantum dynamics (QD) is the natural framework. We want to develop effective methods to simulate ultrafast photoinduced dynamics in large systems. At variance with other approaches pursued in literature, our focus will be on the modelling and treatment of realistic systems, without the use of phenomenological parameters, via a synergic integration of the complementary expertises of the different RUs. From the methoological point of view, In this project our RU will face enforce 1) strategies to establish “models”, i.e. to obtain the PESs on which the wavepacket move; 2) strategies for time-propagation. 3) strategies to simulate and interpret electronic spectra. Applications will be mainly devoted to investigate and elucidate the decay mechanisms of photoexcited DNA constituents