Site occupation embedding theory (SOET) is a density-functional theory (DFT)-based embedding technique for model Hamiltonians. While standard Kohn-Sham DFT relies on an auxiliary non-interacting system, SOET maps the true interacting problem onto an impurity-interacting one. A major practical drawback in the formulation of SOET is that both physical (fully-interacting) and impurity-interacting systems have the same size. Various simplified (but still in-principle-exact) formulations of SOET will be presented and discussed. A first strategy will consist in rewriting the impurity problem in terms of a density-functional Green function, in the spirit of dynamical mean-field theory (DMFT). A second strategy will consist in performing a density-matrix-based separation of the impurity from its environment by means of a Householder transformation. Connections with density matrix embedding theory (DMET) will also be discussed.

Simplifying site occupation embedding theory further by learning from the one-particle density matrix or Green function

2019 Spring National Meeting

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