Viktor N. StaroverovViktor N. Staroverov
Assistant Professor
M.Sc., Brock University
Ph.D., Indiana University
Postdoctoral Fellow, Rice University
Office: ChB 063; Lab: ChB 062
Phone: (519) 661-2111 ext. 86317

Research Group Homepage

Quantum Chemistry, Electronic Structure Methods, Density-Functional Theory


    Early Researcher Award (2010)

Current Research Programs:

We develop theoretical methods and computer programs for studying electronic structure, physical properties, and chemical reactions of molecules and solids. The focus of our research is on the Kohn-Sham density-functional method, particularly on designing new density-functional approximations in the form of model Kohn-Sham potentials. Another theme is development of new techniques for solving the Schrödinger equation for systems of few electrons confined in irregularly-shaped cavities. We also use computational chemistry methods to solve practical problems of chemistry and spectroscopy. Applied computational research in our group centers on elucidating the mechanisms of chemical reactions, understanding the electronic structure of electrides, and unraveling the intricacies of chemical bonding in compounds under high pressure.

Selected Publications:

"Accurate and efficient approximation to the optimized effective potential for exchange," I. G. Ryabinkin, A. A. Kananenka, and V. N. Staroverov, Phys. Rev. Lett. 111, 013001 (2013).

"Pressure-induced polymorphic transitions in crystalline diborane deduced by comparison of simulated and experimental vibrational spectra," A. Torabi, Y. Song, and V. N. Staroverov, J. Phys. Chem. C 117, 2210 (2013).

"Improved electronic excitation energies from shape-corrected semilocal Kohn-Sham potentials," A. P. Gaiduk, D. S. Firaha, and V. N. Staroverov, Phys. Rev. Lett. 108, 253005 (2012).

"Interelectron magnetic coupling in electrides with one-dimensional cavity-channel geometry," I. G. Ryabinkin and V. N. Staroverov, Phys. Chem. Chem. Phys. 13, 21615 (2011).

"Explicit construction of functional derivatives in potential-driven density-functional theory," A. P. Gaiduk and V. N. Staroverov, J. Chem. Phys. 133, 101104 (2010).

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