Organizers:Timothy Berkelbach, Garnet Chan, and David Limmer

The simulation of molecular dynamics occurring on the adiabatic electronic ground state is now a mature field, which is regularly used to investigate condensed phase systems with atomistic detail. However, many important problems - such as those in photochemistry or catalysis - violate the Born-Oppenheimer approximation and exhibit nuclear dynamics that proceed within a manifold of electronic states.  To theoretically describe such processes requires the inclusion of electronically nonadiabatic effects.  A variety of approximate numerical approaches have been developed over the years to attack this problem with mixed success.  This workshop will bring together researchers pursuing state-of-the-art numerical techniques for a critical evaluation of the state of the field.

This workshop will be preceded by the Physics Colloquium on
Thursday, November 20
4:30 pm
Room-A-10, Jadwin Hall
“How to make the Born-Oppenheimer approximation exact: A fresh look at potential energy surfaces and Berry phases in the vicinity of strong non-adiabatic couplings”
Hardy Gross, Max-Planck Institute