Quantum Simulation of Chemical Dynamics in Condensed Phases

凝聚相化学动力学的量子模拟

• 批准号: 0615173
• 负责人: Peter Rossky
• 金额: $ 43.75万
• 依托单位: University of Texas at Austin
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2006
• 资助国家: 美国
• 起止时间: 2006-08-15 至 2010-07-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0615173&HistoricalAwards=false
• 关键词: Quantum; Simulation; Chemical; Dynamics; Condensed

Peter Rossky of the University of Texas at Austin is supported by an award from the Theoretical and Computational Chemistry program for research on the development of quantum simulation methods for chemical dynamics in condensed phases. Rossky's research involves three separate projects: in the first project, methods developed previously in the PI's lab to resolve controversies concerning the excited states of the hydrated electron in clusters are being investigated; in the second project methods for calculating quantum time correlation functions are being developed and applied to vibrational spectroscopy of water clusters; finally, the third project involves the application of excited state dynamics methods to conjugated polymer materials. This work is having a broader impact by revealing details about fundamental processes occurring in condensed phase systems and through the education and training of graduate and postdoctoral students.

德克萨斯大学奥斯汀分校的Peter Rossky获得了理论和计算化学计划的奖项，用于研究凝聚相中化学动力学的量子模拟方法的发展。Rossky的研究涉及三个独立的项目：在第一个项目中，PI实验室以前开发的方法正在研究中，以解决有关团簇中水合电子激发态的争议;在第二个项目中，正在开发计算量子时间相关函数的方法，并将其应用于水团簇的振动光谱;最后，第三个项目涉及激发态动力学方法在共轭高分子材料中的应用。这项工作通过揭示凝聚相系统中发生的基本过程的细节以及通过对研究生和博士后学生的教育和培训产生了更广泛的影响。