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David Micha

David MichaProfessor Emeritus, Chemistry and Physics

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

A. S. Leathers, D. A. Micha, and D. S. Kilin, “Direct and indirect electron transfer at a semiconductor surface with an adsorbate: Theory and application to Ag_3Si(111):H”, J. Chem. Phys. 132 114702-1(2010)

D. S. Kilin and D. A. Micha, “Relaxation of photoexcited electrons at a nanostructured Si(111) surface”, J. Phys. Chem. Lett. 1 1073-77 (2010)

T. W. LaJoie, J. J. Ramirez, D. S. Kilin, and D. A. Micha “Optical properties of amorphous and crystalline Si surfaces functionalized with Ag adsorbates”, Intern. J. Quantum Chem. 110, 3005–3014 (2010)

D. A. Micha, “Time-dependent methods of quantum dynamics: From few atoms to condensed matter”, Molecular Phys. 108, 2877-2890(2010)

K. Runge and D. A. Micha, “Time-dependent many-electron phenomena in quantum molecular dynamics”, Molecular Phys. 108, 3213-3222 (2010)

A. Salam and D. A. Micha, “Photoinduced quantum dynamics in molecules and at adsorbates”, Molecular Phys. 108, 3223-3234(2010)

D. S. Kilin and D. A. Micha, “Modeling the photovoltage of doped Si surfaces”, J. Phys. Chem. C 115, 770-775 (2011)

D. Bousquet, K. H. Hugues, D. A. Micha, and I. Burghardt, “Extended hydrodynamic approach to quantum-classical nonequilibrium evolution.I. Theory”, J. Chem. Phys. 134, 064116 (2011)

J. J. Ramirez, D. S. Kilin, and D. A. Micha, “Electronic structure and optical absorbance of doped amorphous silicon slabs”, Intern. J. Quantum Chem. 112, 300-313 (2012)

D. A. Micha, “Density matrix treatment of non-adiabatic photoinduced electron transfer at a semiconductor surface”, J. Chem. Phys. 137, 22A521 (2012)

Harvy Freitag, Michael Mavros, and David A. Micha “Optical Absorbance of Doped Si Quantum Dots Calculated by Time-Dependent Density Functional Theory with Electronic Self-Interaction Corrections”, J. Chem. Phys. 137, 144301 (2012)

David Stewart, Michael Mavros, and David A. Micha, “Light Absorption by Crystalline and Amorphous Quantum Dots with Silver Adsorbates and Dopants”, J. Phys. Chem. C 116, 23107-23112 (2012)

Tijo Vazhappilly, and David A. Micha, “Atomic Modeling of Structural and Optical Properties of Amorphous Silicon”, Chem. Phys. Lett. 570, 95-99 (2013)

Robert Hembree II and David A. Micha, “Photoinduced Electron Transfer at a Si(111) Nanostructured Surface: Effect of Varying Light Wavelength, Temperature, and Structural Parameters”, J. Chem. Phys. 138, 184708 (2013)

Tijo Vazhappilly, and David A. Micha, Computational modeling of the dielectric function of a silicon slab with varying thickness, J. Phys. Chem. C 118, 4429-36 (2014)

Nicolas Vinson, Harvy Freitag, and David A. Micha, ”Structural and Orientation Effects on Electronic Energy Transfer Between Silicon Quantum Dots with Dopants and with Silver Adsorbates”, J. Chem.  Phys.  140, 244709 (2014)

Yulun Han, David A. Micha, and Dmitri S. Kilin, ”Ab initio study of the photocurrent at the Au/Si metal semiconductor nano-interface”, Molec. Phys.113, 327-335 (2015)

David A. Micha, ”Density Matrix Treatment of Optical Properties in Photovoltaic Materials: Photoconductivity at a Semiconductor Surface”, Chapter for ”Photoinduced Processes at Surfaces and in Nanomaterials” , D. Kilin et al. editors, America Chemical Society Symposium Series, vol. 1196, Chapter 7, pp. 151-167 (2015)

David A. Micha ”Generalized Response Theory for a Photoexcited Many-Atom  System”, Advan. Quantum Chem. vol. 71, Chapter 8, pp. 195-220, editors J. R. Sabin and R. Cabrera-Trujillo, (Elsevier, 2015).

Tijo Vazhappilly, Robert H. Hembree, and David A. Micha, ”Photoconductivities from band states and a dissipative electron dynamics: Si(111) without and with adsorbed Ag clusters, ”, J. Chem.  Phys.  144, 024107-1(2016)

David A. Micha, ”Quantum partitioning methods for few-atom and many-atom dynamics”, Advan. Quantum Chem. vol. 74, Chapter 6, pp. 107-128, editors J. R. Sabin and E. J. Brandas (Elsevier, 2017)

Robert Hembree II, Tijo Vazhappilly, and David A. Micha, ”Quantum confinement effects on electronic photomobilities at nanostructured semiconductor surfaces: Si(111) without and with adsorbed Ag clusters”, J. Chem.  Phys. 147, 224703-1(2017)

Maria Pilar de Lara-Castells, Carlos Cabrillo, David A. Micha, Alexander O. Mitrushchenkov, and Tijo Vazhappilly, “Light absorption ab-initio design through silver atomic clusters decoration of TiO2 “, Phys Chem Chem Phys. 20, 19110-19119 (2018).

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