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Advances in realistic materials modeling with the DFT+DMFT approach

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If you have a question about this talk, please contact Dr Sun-Woo Kim.

The use of density functional theory (DFT) and dynamical mean field theory (DMFT) has proven successful as a combined approach for electronic structure calculations of strongly correlated materials. In this talk, I will give a brief overview of the computational approach in practice, and will discuss recent advancements and practical applications of material-realistic calculations focusing on the Hund’s metal Sr2RuO4. One example is the exploration of the electronic Raman response, which we calculated within the effective mass approximation. Our analysis of the Raman responses in the B1g and B2g channel offers a novel interpretation of the orbital dichotomy observed experimentally, and points to important finite-frequency interband nesting. Furthermore, I will discuss advances in overcoming numerical challenges associated with the DMFT embedding, focusing on our recent improvements in computing standard Brillouin zone integrals, often limited in resolution due to increasing numerical complexity for lower temperature and scattering rates. I will present our software package solid_dmft, a flagship DFT +DMFT implementation within the TRIQS software library. This tool has been developed with the aim of simplifying DFT +DMFT calculations, making them more accessible to researchers in the field.

This talk is part of the Lennard-Jones Centre series.

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