Quantum dynamics and electronic processes in condensed phase systems

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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.