Research Areas

I. Development of Electronic Structure Methods

The thrust of our activities is on developing new density-functional methods and ab initio techniques for electronic structure calculations. We are particularly interested in potential-based density-functional theory—a version of the Kohn–Sham scheme in which one directly approximates not the exchange-correlation energy functional Exc[ρ] but the corresponding effective potential vxc(r). By studying Kohn–Sham effective potentials and other potential-like descriptors of many-electron systems we have been able to obtain new physical insights and better approximations for computing molecular properties.

      Representative publications:

II. Computational Quantum Chemistry

Applied computational research in our group centers on elucidating the mechanisms of chemical reactions, understanding the electronic structure and properties of confined systems, and unraveling the intricacies of chemical bonding in compounds under high pressure.

      Representative publications: