Forward-backward quantum-semiclassical dynamics in solution

解中的前向-后向量子半经典动力学

• 批准号: 0518452
• 负责人: Nancy Makri
• 金额: $ 44万
• 依托单位: University of Illinois at Urbana-Champaign
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2005
• 资助国家: 美国
• 起止时间: 2005-08-15 至 2009-07-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0518452&HistoricalAwards=false
• 关键词: Forward; backward; quantum; semiclassical; dynamics

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.

伊利诺伊大学厄巴纳-香槟分校的南希·马克里（Nancy Makri）获得了化学系理论和计算化学项目的奖项，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教授正在扩展她以前在向前向后半经典动力学（FBSD）方面的工作，以包括溶剂，隧道效应和非绝热转变的影响。她还扩展了她的技术，使时间相关函数的计算，广泛获得凝聚相系统的实验研究。这将允许理论和实验结果的直接比较。正在研究的应用包括液体中的电荷动力学和掺杂的He纳米液滴的动力学。这项工作通过将产生的计算机程序分发给从事不同应用的其他研究小组，产生了更广泛的影响。