Analysis of density matrix embedding theory around the non‐interacting limit

Abstract

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 up to 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 to the DMET equations. We moreover introduce and discuss a specific ‐representability problem inherent to DMET.