vstarove@uwo.ca
Viktor N. Staroverov
Assistant Professor
M.Sc., Brock University
Ph.D., Indiana University
Postdoctoral Fellow, Rice University
Office: ChB 20; Lab: ChB 062
Phone: (519) 661-2111 ext. 86317
Quantum Chemistry, Electronic Structure Methods, Density-Functional Theory
Awards:
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:
"Explicit construction of functional derivatives
in potential-driven density-functional theory," A. P. Gaiduk and V. N.
Staroverov, J. Chem. Phys. 133, 101104 (2010). "Solution of the Schrödinger equation for two electrons in axially symmetric cavities," I. G. Ryabinkin and V. N. Staroverov, Phys. Rev. A 82, 022505 (2010).
"Reconstruction of density functionals from Kohn-Sham potentials
by integration along density scaling paths," A. P. Gaiduk,
S. K. Chulkov, and V. N. Staroverov, J. Chem. Theory Comput.
5, 699 (2009). "A family of model Kohn-Sham potentials for exact exchange,"
V. N. Staroverov, J. Chem. Phys. 129, 134103 (2008). "A cryptand-encapsulated germanium(II) dication," P. A. Rupar,
V. N. Staroverov, and K. M. Baines, Science 322, 1360 (2008).
