General DFT + + method implemented with projector augmented waves: electronic structure ofSrVO3 and the Motttransition in Ca2 − xSrxRuO4

Abstract

The realistic description of correlated electron systems took an important step forward afew years ago as the combination of density functional methods and dynamical mean-fieldtheory was conceived. This framework allows access to both high and low energy physicsand is capable of the description of the specific physics of strongly correlatedmaterials, like the Mott metal–insulator transition. A very important step in theprocedure is the interface between the band structure method and the dynamicalmean-field theory and its impurity solver. We present a general interface between aprojector augmented-wave-based density functional code and many-body methodsbased on Wannier functions obtained from a projection on local orbitals. Theimplementation is very flexible and allows for various applications. Quantities like themomentum-resolved spectral function are accessible. We present applications toSrVO3 and the metal–insulatortransition in Ca2 − xSrxRuO4.