Quantum Simulation of Chemical Dynamics in Condensed Phases

得克萨斯大学奥斯汀分校的彼得·罗斯基获得了理论和计算化学计划颁发的奖项，以研究开发凝聚相化学动力学的量子模拟方法。Rossky的研究涉及三个独立的项目：在第一个项目中，正在研究之前在PI的实验室中开发的解决关于团簇中水合电子激发态的争议的方法；在第二个项目中，正在开发计算量子时间关联函数的方法，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聚合物材料中的应用。这项工作正在产生更广泛的影响，揭示了在浓缩阶段系统中发生的基本过程的细节，并通过对研究生和博士后的教育和培训。

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.