An in-principle-exact (frequency-independent) density-functional embedding technique for model Hamiltonians will be presented. In this approach, which is referred to as site occupation embedding theory (SOET), the density [i.e. the occupation of the atomic sites] is mapped onto an impurity-interacting system rather than the conventional Kohn-Sham non-interacting one. Exact properties of the embedding functional will be presented for the uniform one-dimensional Hubbard model. The construction of local density approximations in this context will also be discussed. Finally, a formal extension of SOET to ab initio Hamiltonians will be presented within natural orbital functional theory (NOFT), thus leading to a combined wavefunction/reduced density matrix functional theory.

Exploring new density-functional embedding techniques for strongly correlated electrons: From model to ab initio Hamiltonians

256th National Meeting (2018)

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