Quantum dynamics and electronic processes in condensed phase systems

University Of Houston, Houston TX

Investigators

Abstract

Eric Bittner of the University of Houston is supported by the Theoretical and Computational Chemistry program for research that focuses on the development of time-dependent quantum dynamical methods for chemical and electronic dynamics. In one project, a previously developed configuration interaction model for singly excited state dynamics in conjugated polymer systems is being applied and extended to a variety of situations pertaining to electronic dynamics in molecular devices. A second project uses hydrodynamic models of quantum mechanics, which offer a novel theoretical approach to develop systematic approximations for simulating the motion of a quantum system. The de Broglie/Bohm "causal trajectory" formulation is being further developed to study highly correlated multidimensional chemical systems. Finally, a third project is focused on developing the independent trajectory approximation in an attempt to overcome some of the limitations of the Bohmian dynamics methodology. This work is having a broad impact on the development of molecular electronic devices and on computational methodologies that will impact other areas of science.