Quantum Simulation of Chemical Dynamics in Condensed Phases

University Of Texas At Austin, Austin TX

Investigators

Abstract

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.