Dr. Dominika Zgid, University of Michigan
Seminar Title: "Ab-initio Green’s functions methods for molecules and solids"
Host: Alexander Sokolov, sokolov.8@osu.edu
ABSTRACT:
I will discuss current theoretical challenges in the study of solid state materials and I will describe my group's contributions to the development of post-DFT methods. In the first part of my talk, I will present a formulation of relativistic self-consistent GW for solids based on the exact two-component formalism with one-electron approximation (X2C1e) and non-relativistic Coulomb interactions. Our theory allows us to study scalar relativistic effects, spin-orbit coupling, and the interplay of relativistic effects with electron correlation without adjustable parameters. In the second part, I will talk about the treatment of strongly correlated electrons residing in d- and f-orbitals of crystals with transition metals. I will analyze correlation effects in SrMnO3 and BiVO3, as well as Neel temperatures in NiO, MnO, and CoO. Finally, I will sketch future directions.
