The development of numerical methods capable of simulating realistic materials with strongly correlated electrons, with controllable errors, is a central challenge in quantum many-body chemistry and physics. Here we describe how a hybrid between self-consistent second order perturbation theory and exact diagonalization can be used as a multi-scale method for difficult systems. We call this method the self-energy embedding theory since the strongly correlated orbitals present both in molecules or solids are embedded into the many-body effective field coming from the weakly correlated electrons. We illustrate the performance of this theory on model systems, small molecular examples, and finally simple solids.

Systematically improvable Green's function embedding methods for molecules and solids

251st National Meeting (2016)

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