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

[0231430]该奖项支持新墨西哥州立大学的PI与德国慕尼黑工业大学理论化学系的Michael Thoss合作。通过合作，该研究将开发研究凝聚态中超快光诱导电子转移反应的理论方法和计算技术。具体来说，该项目旨在开发一种自一致的混合方法，以允许对凝聚相动态过程的时间分辨非线性光谱信号进行非摄动模拟。合作还将详细研究模型系统中的电子传递动力学，以及测试和改进常用的近似方法，并将理论结果与实验数据进行比较。本资助期的主要工作重点是整合德国和美国的专业知识机构在开发新方法方面的互补性专长，并将其应用于化学、生物和材料系统的转移过程。新方法的新应用将为飞秒非线性光谱实验结果提供严格的理论解释。

0231430WangThis 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.