Self-Consistent Ab Initio Embedding Results for Real Materials

We present results for self-consistent embedding calculations of strongly correlated real materials. The ab initio simulation of periodic solids with strong correlation is an active area of research, since reliable parameter-free methods exist only for weakly correlated solids. We report results from a fully self-consistent parameter-free ab initio self-energy embedding theory consisting of a weakly correlated environment (treated at the level of GW) and strongly correlated orbitals (treated with Exact Diagonalization). The method is applied to real materials with transition metal d orbitals and rare-earth element f orbitals to obtain information about the spectral function and thermodynamic properties. We also discuss aspects of stability and convergence.