David Micha
Professor, Chemistry and Physics
Education
PhD University of Uppsala, Sweden (1965)Research Group
Quantum Theory Project (Chemical Physics)Research Interests
Our research deals with theoretical and computational aspects of molecular and materials sciences, with emphasis on the unified treatment of physical and chemical kinetics using quantum molecular dynamics. It includes collision-induced and photoinduced phenomena in the gas phase, clusters, and at solid surfaces. Our aim is to provide a fundamental approach to molecular dynamics, where electronic and nuclear motions are consistently coupled to account for quantal effects. We use quantum and statistical mechanics, mathematical, and computational methods, to describe time-dependent phenomena (such as femtosecond dynamics and spectra) in both simple and complex molecular systems.We have developed new treatments in time-dependent many-electron theory, few-body and many-body theory of molecular collisions, and density matrix theory of relaxation, dissipation and fluctuations in extended molecular systems, and have also developed related computational methods.
Applications have deal with energy transfer, electron transfer and reactions in the gas phase and at solid surfaces, spectra and dynamics in atomic clusters, photodissociation of polyatomic molecules, photodesorption of molecules from solid surfaces, and light emission in collisions of ions with atoms and solid surfaces. A subject of recent interest is optical properties of solid surfaces relating to capture and conversion of light and relevant to the development of solar cells and photoelectrodes.
Selected Publications
D. A. Micha "Time-Dependent Many-Electron Treatment of Electronic Energy and Charge Transfer in Atomic Collisions", invited Feature Article, J. Phys. Chemistry 103, 7562-7574 (1999).B. Thorndyke and D. A. Micha, "Photodissociation dynamics from quantum-classical density matrix calculations", Chem. Phys. Lett. 403, 280-286 (2005).
A. Leathers and D. A. Micha "Density matrix treatment of the non-Markovian dissipative dynamics of adsorbates on metal surfaces", J. Phys. Chem. A 110, 749-755 (2006).
A. B. Pacheco, A. Reyes, and D. A. Micha, "First principles dynamics treatment of light emission in alkali atom-noble gas atom collisions around 10 keV", Phys Rev A 74, 062714 (2006).
D. A. Micha, A. Leathers, and B. Thorndyke, "Density matrix treatment of electronically excited molecular systems: Applications to gaseous and adsorbate dynamics", pp.165-194, in "Quantum Dynamics of Complex Molecular Systems", eds. D. A. Micha and I. Burghardt (Springer-Verlag, Heidelberg 2007).