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arxiv 2305.16472 v2 pith:JQTSJ2YN submitted 2023-05-25 math-ph cond-mat.str-elmath.MP

Some mathematical insights on Density Matrix Embedding Theory

classification math-ph cond-mat.str-elmath.MP
keywords dmetassumptionsdensitymatrixembeddingexactfirstmathematical
verification ladder T0 review T1 audit T2 compute T3 formal T4 reserved
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This article provides the first mathematical analysis of the Density Matrix Embedding Theory (DMET) method. We prove that, under certain assumptions, (i) the exact ground-state density matrix is a fixed-point of the DMET map for non-interacting systems, (ii) there exists a unique physical solution in the weakly-interacting regime, and (iii) DMET is exact at first order in the coupling parameter. We provide numerical simulations to support our results and comment on the physical meaning of the assumptions under which they hold true. We show that the violation of these assumptions may yield multiple solutions of the DMET equations. We moreover introduce and discuss a specific N-representability problem inherent to DMET.

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