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Patrick Tamukong


Graduate Student

PhD Computational Chemistry, University of North Dakota




I obtained my Ph.D in computational chemistry with a minor in theoretical physics from the University of North Dakota (UND) in August 2014. My dissertation was titled "Extension and Applications of GVVPT2 to the Study of Transition Metals". The work therein involved incorporation of scalar relativistic effects into the generalized Van Vleck second order perturbation theory (GVVPT2) method using the spin-free exact two component (sf-X2C) approach, and use of the relativistic-GVVPT2 to study low-lying electronic states of molecules of first and second row transition metals. My dissertation work also included the development of a new variant of density functional theory (DFT)-in-DFT embedding method that enforces orbital orthogonality between subsystems and thereby ensures that the electron density is well represented at the interface between subsystems. Whereas previous formulations of DFT-in-DFT relied on error-prone kinetic energy functionals, did not enforce inter-system orbital orthogonality, and consequently led to poor estimates of the electron density particularly at the interface (and hence, total energies), this novel embedding method obviates use of kinetic energy functionals and was found to well represent the density at all points in space for all tested systems. Moreover, the method well describes subsystems of any interaction strength. In fact, a manuscript is in preparation demonstrating use of this technique to dissociate actual covalent bonds. No previous variant of DFT-in-DFT was found to do this. 

My present work as a Post-Doctoral Research Associate in the Svetlana group presently focuses on core-shell quantum dots (precisely, those with a lead chalgonite core). I am examining the effects of passivation by a semiconductor shell and of shell-induced states on the optical properties of quantum dots. Nonadiabatic molecular dynamical calculations are being done with use of the VASP (Vienna Ab Initio Simulation Package) software.

I am a dynamic young man who loves to watch soccer or listen to TV news when I'm not on the computer playing with molecules. Prior to enrolling at UND, I had obtained  a secondary school teachers' diploma from the Advanced Teachers' Training College Bambili in Cameroon where I taught chemistry and physics for seven years. During this time, I also obtain a BS degree in chemistry from the University of Buea in Cameroon and began a masters degree program but left for UND after course work.