Dr. Dominika Zgid - Physical Seminar

Dominika Zgid
April 14, 2025
4:10 pm - 5:10 pm
CBEC 130

Date Range
2025-04-14 16:10:00 2025-04-14 17:10:00 Dr. Dominika Zgid - Physical Seminar Dr. Dominika Zgid, University of MichiganSeminar Title:  "Ab-initio Green’s functions methods for molecules and solids"Host:  Alexander Sokolov, sokolov.8@osu.eduABSTRACT: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.  CBEC 130 America/New_York public

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.


 

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