Semiclassical dynamics and description of interference and nonadiabatic effects in mixed representation

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Vitaly Rassolov of the University of South Carolina is supported by an award from the Theoretical and Computational Chemistry program for research on developing semiclassical dynamics techniques that incorporate quantum effects within the trajectory-propagation framework. The method that is being developed is based on the de Broglie-Bohm formulation of the Schrodinger equation which is used to define the approximate quantum potential. This research is broadening the range of systems that can be reliably studied by the Bohmian method to include, most importantly, nonadiabatic systems. Larger systems that are not amenable to the standard quantum mechanical methods should be approachable with the new methods being developed here. If successful, this work will have a broad impact on our understanding of chemically reacting systems.