Dissipative Quantum Molecular Dynamics: Density Matrix Theory and Computational Aspects

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David Micha of the University of Florida is supported by the Theoretical and Computational Chemistry Program to develop new theoretical and computational methods to describe the femtosecond dynamics of localized phenomena in many-atom systems where electronic rearrangement is induced by collisions or by light absorption. This research deals with the coupling of quantum and classical-like degrees of freedom with emphasis on medium effects: the role of dissipation and fluctuation forces and of delayed dissipation on molecular spectra and dynamics. For this purpose, density operator theory and time-dependent many-electron methods will be combined to generate needed electronic potential energies and their couplings, and electric transition dipoles during interactions. Computational methods for propagation of density matrices and related computer programs will be developed for the applications. Theoretical results will be compared with experimental values from ultrafast spectroscopy including transient spectra and optical control of molecular states.This research has the potential to impact a number of areas including the development of new materials for photocells and photoelectrodes, which are important in solar energy utilization for electricity and fuels production. The computational methods will be applicable to dynamics of biomolecules and photobiology, for example vision, photosynthesis, and radiation damage of tissue. Conferences will be organized to integrate research and education of graduate students, and to disseminate interdisciplinary results.