US-Germany Cooperative Research: Quantum Dynamical Simulation of Ultrafast Electron Transfer Processes in Condensed Phases

New Mexico State University, Las Cruces NM

Investigators

Abstract

0231430 Wang This award supports the PI, from New Mexico State University, in a collaboration with Michael Thoss of the Department of Theoretical Chemistry at the Technical University of Munich, Germany. Through the collaboration, the research will develop theoretical methods and computational techniques for studying ultrafast Photo-induced electron transfer reactions in condensed. Specifically, the project aims at development of a self-consistent hybrid method to allow non-perturbative simulations of time-resolved nonlinear spectroscopic signals for dynamical processes in the condensed phase. The collaboration will also make detailed studies of electron transfer dynamics in model systems as well as tests and improvements of commonly used approximation methods and will compare theoretical results with experimental data. The major focus of the work for the current grant period is the integration of the complementary expertise of the German and US PIs in developing the new methodology and applying it to transfer processes in chemical, biological, and material systems. Novel applications of the new method will be carried out to provide rigorous theoretical interpretations of results of experimental femtosecond nonlinear spectroscopy.