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Center for Nonlinear Studies |
Quantum processes, such as electron, proton and coherent energy transfer, often take place in large complex many-body environments. While the dynamics of a subsystem of the entire system is often of primary interest, its interaction with the remainder of the system, is responsible for decoherence and other environmental effects. Coupling between the subsystem and environment can lead to the breakdown of the Born-Oppenheimer approximation. The resulting nonadiabatic dynamics plays an important role in many physical phenomena, such as population relaxation following initial preparation of the system in an excited electronic state. The talk will focus on a mixed quantum-classical description of nonadiabatic dynamics based on the quantum-classical Liouville equation and discuss how coherence and decoherence are accounted for in this framework, and how it is related to and extends standard surface-hopping and mean-field methods. Methods for simulating the dynamics will be described and illustrated with examples.
Host: Alex White