Forward-backward quantum-semiclassical dynamics in solution

点击翻译按钮获取中文摘要

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.