Published February 15, 2020 | Version Published + Submitted
Journal Article Open

Finite temperature density matrix embedding theory

  • 1. ROR icon California Institute of Technology
  • 2. ROR icon Center of Theoretical Physics
  • 3. ROR icon Collège de France

Abstract

We describe a formulation of the density matrix embedding theory at finite temperature. We present a generalization of the ground-state bath orbital construction that embeds a mean-field finite-temperature density matrix up to a given order in the Hamiltonian, or the Hamiltonian up to a given order in the density matrix. We assess the performance of the finite-temperature density matrix embedding on the one-dimensional Hubbard model both at half-filling and away from it, and the two-dimensional Hubbard model at half-filling, comparing to exact data where available, as well as results from finite-temperature density matrix renormalization group, dynamical mean-field theory, and dynamical cluster approximations. The accuracy of finite-temperature density matrix embedding appears comparable to that of the ground-state theory, with, at most, a modest increase in bath size, and competitive with that of cluster dynamical mean-field theory.

Additional Information

© 2020 American Physical Society. Received 19 November 2019; accepted 5 February 2020; published 24 February 2020. This work was supported by the US Department of Energy via Award No. SC0018140. Additional support for GKC was provided by the Simons Foundation via the Simons Collaboration on the Many-Electron Problem, and via the Simons Investigator program. DCA(2x2) calculations were performed using HPC resources from GENCI (Grant No. A0070510609).

Attached Files

Published - PhysRevB.101.075131.pdf

Submitted - 1911.07439.pdf

Files

1911.07439.pdf

Files (965.3 kB)

Name Size
md5:28e32c0df2b108a26bc700448b8e05ea
304.8 kB Preview Download
md5:3f85745bd152f059277a65ada367619b
660.6 kB Preview Download

Additional details

Identifiers

Eprint ID
100336
Resolver ID
CaltechAUTHORS:20191217-115339743

Related works

Funding

Department of Energy (DOE)
DE-SC0018140
Simons Foundation
Grand Equipement National de Calcul Intensif (GENCI)
A0070510609

Dates

Created
2019-12-17
Created from EPrint's datestamp field
Updated
2021-11-16
Created from EPrint's last_modified field