BIRS Workshop Lecture Videos

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BIRS Workshop Lecture Videos

Nonadiabatic Dynamics in Open Quantum–Classical Systems Kapral, Raymond


Nonadiabatic processes, which occur when an open quantum system interacts with its environ- ment giving rise to a breakdown of the Born–Oppenheimer approximation, are prevalent in chemical, phys- ical and biological systems. Examples include the dynamics in the vicinity of conical intersections, energy transfer in light harvesting systems, and proton and electron transfer processes in chemical and biological systems. The talk will focus on the description of such processes from the perspective of quantum–classical dynamics where the environment to which the quantum subsystem of interest is coupled may be treated classically to a good approximation. Methods for simulating the dynamics of such open quantum–classical systems will be described, with emphasis on schemes that based on a mapping representation of the discrete quantum degrees of freedom and a forward–backward solution of the equations of motion. [1] C.–Y. Hsieh and R. Kapral, J. Chem. Phys., 137, 22A507 (2012) [2] Hsieh and R. Kapral, J. Chem. Phys., 138, 134110 (2013).

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