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

密歇根大学的Eitan Geva得到了化学中的化学理论、模型和计算方法计划颁发的奖项的支持，该计划旨在开发有效的计算方法来对新材料进行建模，以用于太阳能转换和更好的能量存储的新兴技术。Geva博士和他的研究小组专注于创建理论和计算工具，用于了解导致这些系统产生电流的初始步骤的动力学，以及分析诊断激光技术产生的信号的工具；这些技术被用于实时评估这些过程的性能。Geva研究小组与几个理论和实验研究小组积极合作。根据这一奖项，格瓦博士计划开展活动，推进本科生物理化学课程并使之现代化。这项研究计划的指导思想是，线性化的半经典近似为开发计算上可行的方法提供了一个灵活、严格和自洽的框架，能够捕获用非谐力场描述的复杂多体系统中的重要量子效应。在这项CTMC奖下，Geva博士和他的同事们致力于在分子液体和有机光伏材料等凝聚相系统中推进模拟光致电荷转移动力学及其时间分辨UV-VIS/IR光谱特征的方法。该方法描述了从平衡费米黄金法则到非平衡费米黄金法则到非微扰混合量子经典Liouville动力学的多个理论层次上的电荷转移动力学。

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.