Theoretical, Materials and Condensed Matter Physics

Biography

Biography: Vijay Ramdin Singh

Abstract

Computational materials design of strongly correlated materials has been challenging in modern condensed matter physics since it requires the development of more accurate methodologies beyond density functional theory (DFT). In the present talk, I will discuss the recent development of an efficient computational method to treat dynamical correlations in these materials accurately. I use dynamical mean-field theory (DMFT) in combination of with DFT to compute the electronic structure and lattice-dynamics of strongly correlated f- and d-electron systems, specifically, rareearth metals and LaNiO3. The main point of the debate in f-electron system is related to the understanding of the role played by f electrons — they are localized or itinerant, or more exactly how many f electrons are localized or itinerant. For this reason, the theoretical and experimental investigations of the electronic structure of rare-earth metals have always occupied an important position in rare-earth research. In LaNiO3, the electronic structure and its relation to lattice dynamics are still under debate. Here, I use the DMFT+DFT method implemented using the maximally localized Wannier function as the local basis set and combining various DFT codes to study electronic and structural properties of these materials. Our results will be also compared to other DMFT+DFT codes employing different local basis sets and DFT implementations.