Formally exact DFT embedding theories with a unique embedding potential will be presented. These include density matrix functional embedding theory (DMFET), along with recent improvements using a subspace technique to reduce computational cost and to extend the method to simulations of condensed matter. Meanwhile, a variance of density functional embedding theory (DFET) using a novel capping strategy is developed to enable improved treatment of covalent bonds. We will also discuss how our embedding methods can be interfaced with conventional correlated wavefunction theories to provide local refinement of the electronic structure beyond the mean-field level.

Embedded correlated wavefunction methods based on DFT embedding with a unique embedding potential

2019 Spring National Meeting

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