Precise Calculations of Strong Electronic Interactions and Transport in Oxides

Combining density functional theory with many-body techniques is enabling rapid advances in first-principles calculations of electron dynamics in materials. Yet, oxides remain challenging because of their intricate structure and electronic interactions.<br/>I<br/>n this talk, I will present new methods to model electronic interactions and transport from first principles, emphasizing their relevance to complex oxides. I will show calculations of electron interactions and transport in transition metal oxides with strong electron-lattice coupling, pronounced polaron effects, strong electron correlations, and their combinations. These results advance microscopic understanding of structure-property relationships in insulating and metallic oxides.<br/><br/>The talk will conclude with a discussion of PERTURBO, an open source code developed in my group providing quantitative tools to study electron interactions and dynamics in conventional and quantum materials. The recent addition of data-driven methods to compress electronic interactions and significantly speed-up their computation will be highlighted.