Quantum Dynamics of Many-Atom Systems: Density Matrix Theory and Computations

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David Micha is supported by the Theoretical and Computational Chemistry Program to develop a theory of the quantum dynamics of the many-atom systems by combining density matrix and time-dependent many-electron treatments. Research outcomes will provide atomic models, and generate electronic potential energies, couplings, and electric transition dipoles as needed for molecular spectra and dynamics. A related research objective is to describe the femtosecond dynamics and spectra of electronic rearrangement induced by collisions or by light absorption, particularly for systems with an alkali atom and either a few or many noble gas atoms. This effort involves atomic orbital changes, multiplet and fine structure of atomic transitions, and similar transitions for molecular electronic states. The knowledge and computer software developed in this project will be applicable to phenomena in photochemistry and photobiology that are relevant to societal concerns about the environment and medicine, as well as energy production using solar radiation. Minority graduate education will be actively advanced in this project. Micha will also continue to coorganize Pan American workshops that involve a significant fraction of Hispanic participants.