Localised orbits are widely used in electronic structure calculations. In this talk, I would like first to introduce the (partially) localised orbit formalism for high-accuracy DFT and GW calculations. Then, I will also introduce the Wannier orbits, which are often used as post-processing tools for ab-inito electronic structure calculations. However, such a localised Wannier orbit also bridges the DFT/GW calculation of solids to other non-perturbative numerical methods to tackle the electronic correlation problems. I will present applications combining Wannier orbits with strongly correlated electronic methods, such as dynamical mean-field theory (DMFT) calculations.

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陈锟 副研究员