Ab-initio solid state chemistry as a new frontier of theory

The search for new materials is at the core of the technological advancement of our society. While many newly synthesized materials can be analyzed by current quantum chemical techniques, mostly based on the density functional theory (DFT), there is a large number of materials that cannot be treated successfully by existing methodologies. This is mostly due to the presence of strong electron correlation, relativistic effects, and disorder. These materials require a post-DFT description that explicitly includes electron-electron interactions.

In my talk, 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, I will present the newest relativistic methodologies for solids. 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. Finally, I will sketch future directions for computational ab-initio solid state chemistry.


Dominika Zgid