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

0231430王这个奖项是由新墨西哥州立大学与德国慕尼黑工业大学理论化学系的迈克尔·索斯合作颁发的。通过合作，这项研究将发展研究凝聚态中超快光致电子转移反应的理论方法和计算技术。具体地说，该项目旨在开发一种自洽混合方法，以允许对凝聚相中动态过程的时间分辨非线性光谱信号进行非微扰模拟。合作还将对模型系统中的电子转移动力学进行详细研究，并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。当前赠款期间的主要工作重点是整合德国和美国PIS在开发新方法方面的互补专业知识，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实验飞秒非线性光谱学的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.