Electronic Structure of Strongly Correlated f-electron System: DFT+DMFT Approach

Computational materials design of strongly correlated materials (SCM) 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 our recent development of an efficient computational method so called DMFTwDFT to treat dynamical correlations in SCM accurately. I use dynamical mean-field theory (DMFT) in combination with DFT to compute the electronic structure of strongly correlated f-electron systems, specifically, rare-earth metals. 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. 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 properties of these materials. Our results will be also compared to other DMFT+DFT codes employing different local basis sets and DFT implementations.