Computational strategy options in tackling a problem of molecular excited state dynamics

Wednesday, January 28, 2009 - 1:00pm - 2:00pm
Lind 305
Maurizio Persico (Università di Pisa)
We shall briefly introduce a particular (but typical) problem concerning the photophysical and photochemical behaviour of a class of compounds, namely azobenzene and its derivatives. We shall also motivate the goal of running computer simulations of such processes, mainly consisting in the interplay with very refined experiments and with proposals of new applications. We shall examine the computational tools currently available and we shall motivate our choices, namely, direct trajectory methods with semiempirical electronic energies and wavefunctions. We shall conclude by underlying strong and weak points of the computational approach, and by discussing the proposal of a Molecular Dynamics method based on a time-dependent force-field for excited states.