CAREER: Simulating quantum dynamics in condensed phase chemical systems

University Of Houston, Houston TX

Investigators

Abstract

Eric Bittner of the University of Houston is funded by a CAREER grant from the Theoretical and Computational Chemistry Program. Bitter will develop mixed quantum/classical dynamics techniques for simulating charge carrier and excitation dynamics in conjugated polymer systems. A new quantum trajectory approach based on a hydrodynamic description of quantum mechanics will be developed. This method treats the wave function as a fluid of Lagrangian particles that move under classical equations of motion that includes a non-local quantum potential that arises from the kinetic energy operator. He will examine the formation of self-trapped excitons, charge pair recombination dynamics, radiative hopping, and singlet-triplet coupling dynamics as they pertain to available ultra-fast experimental data. Bittner's teaching plan involves the development of a chemical simulations laboratory course for third and fourth year undergraduates to introduce them to state of the art chemical visualization and modeling tools. The area of quantum simulations of time-dependent processes encompasses electron and proton transfer rates in solution, nonadiabatic processes, and exciton transfer dynamics. These processes are characterized by both theory and experiment on femtosecond to picosecond time scales. These phenomena are of importance in understanding photo-excited polymer chains and thin films. The undergraduate laboratory course will acquaint students with computational chemical simulation tools that will help them explore chemical problems.