Videos

Surface hopping dynamics with direct semiempirical solution of the electronic problem

Presenter
January 14, 2009
Abstract
We present a strategy for the simulation of nonadiabatic excited state dynamics by surface hopping, with direct calculation of the electronic wavefunctions and energies. The electronic problem is solved by a semiempirical NDO method, especially modified to deal with excited states, bond breaking and orbital degeneracies. A reparameterization of the semiempirical hamiltonian is needed to obtain accurate PESs. For large systems, a QM/MM variant is available. The focus of the talk will be on open problems and future perspectives.