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Numerical Approaches to Nonadiabatic Dynamics
21-22 November 2014

Program 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 problems in physics, chemistry, biology, and materials science 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. The program will be geared towards identifying the successes and failures of existing methodologies, so as to identify the most important unsolved problems and set the agenda for future research.

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