Surface hopping dynamics with direct semiempirical solution of the<br/><br/>electronic problem

Wednesday, January 14, 2009 - 3:00pm - 3:30pm
EE/CS 3-180
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.