Semiconductor Nanocrystals, Gold Nanostructures, Toxic Metals in the Environment

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On the computational side, my research program seeks to model and thereby understand the properties of (i) semiconductor nanocrystals, (ii) gold nanostructures, and (iii) toxic metals in the environment. On the theoretical side, my research program seeks to (i) examine the quantum potential as a measure of reactivity and bonding and (ii) obtain an accurate expression for the kinetic energy that is a direct functional of the electron density. For ground state calculations we primarily use the Kohn-Sham formulation of density functional theory (DFT) with both gradient-corrected and hybrid functionals. For excited state calculations we primarily use time-dependent density functional theory (TD-DFT) with long-range corrected functionals. For finite temperature calculations we primarily use Born-Oppenheimer molecular dynamics (BOMD).