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arxiv: 2203.05493 · v2 · pith:K5ZMPXTLnew · submitted 2022-03-10 · 🪐 quant-ph · cond-mat.mtrl-sci· cond-mat.str-el· physics.comp-ph

Green's function formulation of quantum defect embedding theory

classification 🪐 quant-ph cond-mat.mtrl-scicond-mat.str-elphysics.comp-ph
keywords functiontheorydefectdefectsderivedembeddingformulationgreen
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We present a Green's function formulation of the quantum defect embedding theory (QDET) where a double counting scheme is rigorously derived within the $G_0 W_0$ approximation. We then show the robustness of our methodology by applying the theory with the newly derived scheme to several defects in diamond. Additionally, we discuss a strategy to obtain converged results as a function of the size and composition of the active space. Our results show that QDET is a promising approach to investigate strongly correlated states of defects in solids.

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