Forward-backward quantum-semiclassical dynamics in solution

伊利诺伊大学厄巴纳-香槟分校的Nancy Makri获得了化学系理论与计算化学项目的奖励，以研究开发用于模拟流体动力学过程的量子和半经典技术。Makri教授正在扩展她之前在前向-后向半经典动力学（FBSD）方面的工作，以包括溶剂，隧道和非绝热跃迁的影响。她还扩展了她的技术，允许计算时间相关函数，在凝聚相系统的实验研究中广泛获得。这样可以直接比较理论和实验结果。正在研究的应用包括液体中的电荷动力学和掺杂He纳米液滴的动力学。通过将最终的计算机程序分发给从事不同应用的其他研究小组，这项工作正在产生更广泛的影响。

Nancy Makri of the University of Illinois Urbana-Champaign is supported by an award from the Theoretical and Computational Chemistry program within the Division of Chemistry for research on developing quantum and semiclassical techniques for the simulation of dynamical processes in fluids. Prof. Makri is extending her prior work on forward-backward semiclassical dynamics (FBSD) to include effects of solvent, tunneling and non-adiabatic transitions. She is also extending her technique to allow the calculation of time correlation functions, widely obtained in experimental studies of condensed phase systems. This will allow direct comparison of theoretical and experimental results. Applications being studied include charge dynamics in liquids and the dynamics of doped He nanodroplets. The work is having a broader impact through the distribution of resulting computer programs to other research groups working on different applications.