Self-Consistent Ab Initio Embedding Results for Real Materials

Abstract

This thesis focuses on applying self-consistent embedding methods to strongly correlated 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, which are less suitable where the independent electron approximation fails. We report a calculation framework from a fully self-consistent parameter-free ab initio self-energy embedding theory (SEET) consisting of a weakly correlated environment (treated at the level of GW) and strongly correlated orbitals (treated with Exact Diagonalization). Unlike previous work, the theory does not require any adjustable parameters and is fully ab initio, while being able to treat both the strong correlation and the nonlocal screening physics of these materials. Importantly, our method is applied to real materials with not only transition metal