Theory and Simulation of Photo-induced Charge Transfer Dynamics and its UV-vis/IR Spectroscopic Signature Via The Linearized Semiclassical Method

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Eitan Geva of the University of Michigan is supported by an award from the Chemical Theory, Models and Computational Methods program in the Chemistry to develop efficient computational methods to model novel materials for use in emerging technologies for solar energy conversion and better energy storage. Dr. Geva and his research group focus on creating theoretical and computational tools that are used to understand the dynamics of the initial steps that lead to electrical current generation in those systems, as well as tools to analyze signals generated by diagnostic laser techniques; such techniques are used to evaluate the performance of those processes in real time. The Geva research group has active collaborations with several theoretical and experimental research groups. Under this award, Dr. Geva plans to develop activities to advance and modernize the undergraduate physical chemistry curricula. This research program is guided by the vision that the linearized semiclassical approximation provides a flexible, rigorous and self-consistent framework for developing computationally feasible methods, capable of capturing important quantum effects in complex many-body systems described in terms of anharmonic force fields. Under this CTMC award, the Dr. Geva and his coworkers seek to advance such methods for modeling photo-induced charge transfer dynamics and its time resolved UV-vis/ IR spectroscopic signature in condensed phase systems, such as molecular liquids and organic photovoltaic materials. The methodology describes charge transfer dynamics on multiple levels of theory that range from equilibrium Fermi's golden rule, through non-equilibrium Fermi's golden rule to non-perturbative mixed quantum-classical Liouville dynamics.