Despite its enormous success for both molecules and solids, modern density functional theory faces significant hurdles for improving its current accuracy. The way forward in DFT has been to add pieces of wavefunction theory to it. This all started when Hartree-Fock exchange was included in the successful hybrid functionals. In solid state, the HSE screened hybrid has brought predictions of band structure and density of states (even of difficult materials like metal oxides) to unprecedented levels of accuracy. Yet, when strong correlations and emerging collective phenomena are present (e.g., superconductivity), this all breaks down. During the last few years, our research group has embarked in a quest for designing a wave function based electronic structure methodology that would be applicable to both molecules and solids, especially in the presence of strong correlations. The aim is to achieve this goal with low (polynomial not combinatorial) computational cost. This talk will discuss (mostly at the conceptual level) the different pieces that go into such model and present benchmark results along the way.

Strong correlations via symmetry breaking and restoration

248th National Meeting (2014)

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