First Principles 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 pursue density matrix approaches to first principle quantum dynamics of molecular interactions. New techniques will combine time-dependent Hartree-Fock theory with eikonal methods for nuclear motion. Computational algorithms will be developed to calculate time-evolution of electronic state populations, spin-orbit recoupling, and state-to-state cross sections. Applications include femtosecond dynamics and spectra of electronic rearrangement in gas-phase collisions and at solid surfaces. This theory aims to provide new insight, concepts, and predictive computational tools to deal with collision-induced and photoinduced electronic transitions in molecules. Its computational implementation generates electronic potential energies, their couplings, and transition dipoles for studies of dynamical phenomena. It will aid in the interpretation of recent novel experiments involving femtosecond chemistry, stimulated emission of transient species, and spectroscopy of solvated species.