We introduce DMET, a new quantum embedding theory for predicting ground-state properties of infinite systems. Like dynamical mean-field theory (DMFT), DMET maps the the bulk interacting system to a simpler impurity model and is exact in the non-interacting and atomic limits. Unlike DMFT, DMET is formulated in terms of the frequency-independent local density matrix, rather than the local Green's function. In addition, it features a finite, algebraically constructible bath of only one bath site per impurity site, which exactly embeds ground-states at a mean-field level with no bath discretization error. Frequency independence and the minimal bath make DMET a computationally simple and very efficient method. We test the theory in the 1D and 2D Hubbard models at and away from half-filling, and we find that compared to benchmark data, total energies, correlation functions, and paramagnetic metal-insulator transitions are well reproduced, at a tiny computational cost.
@article{arxiv.1204.5783,
title = {Density matrix embedding: A simple alternative to dynamical mean-field theory},
author = {Gerald Knizia and Garnet Kin-Lic Chan},
journal= {arXiv preprint arXiv:1204.5783},
year = {2015}
}