Finite-temperature density matrix embedding theory

Chong Sun; Ushnish Ray; Zhi Hao Cui; Miles Stoudenmire; Michel Ferrero; Garnet Kin Lic Chan

doi:10.1103/PhysRevB.101.075131

Finite-temperature density matrix embedding theory

Chong Sun
, Ushnish Ray
, Zhi Hao Cui
, Miles Stoudenmire
, Michel Ferrero
, Garnet Kin Lic Chan

Research output: Contribution to journal › Article › peer-review

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.

Original language	American English
Article number	075131
Journal	Physical Review B
Volume	101
Issue number	7
DOIs	https://doi.org/10.1103/PhysRevB.101.075131
State	Published - Feb 15 2020
Externally published	Yes

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
Condensed Matter Physics

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10.1103/PhysRevB.101.075131

Cite this

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title = "Finite-temperature density matrix embedding theory",

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.",

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AU - Sun, Chong

AU - Ray, Ushnish

AU - Cui, Zhi Hao

AU - Stoudenmire, Miles

AU - Ferrero, Michel

AU - Chan, Garnet Kin Lic

PY - 2020/2/15

Y1 - 2020/2/15

N2 - 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.

AB - 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.

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Finite-temperature density matrix embedding theory

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