Strong-coupling solver for the quantum impurity model

Research output: Contribution to journalArticle

19 Citations (Scopus)

Abstract

We propose a fast impurity solver for the general quantum impurity model based on the perturbation theory around the atomic limit, which can be used in combination with the local density approximation (LDA) and the dynamical mean-field theory (DMFT). We benchmark the solver in the two-band Hubbard model within DMFT against quantum Monte Carlo (QMC) and numerical renormalization- group (NRG) results. We find that the solver works very well in the paramagnetic Mott insulator phase. We also apply this impurity solver to the DMFT study of the antiferromagnetic phase transition in the unfrustrated Bethe lattice. The Neel temperature obtained by the fast impurity solver agrees very well with the QMC results in the large Hubbard U limit. The method is a promising tool to be used in combination with the LDA+DMFT to study Mott insulators starting from first principles.

Original languageEnglish (US)
Article number045111
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume72
Issue number4
DOIs
StatePublished - Jul 15 2005

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Mean field theory
Impurities
Local density approximation
impurities
insulators
Hubbard model
Neel temperature
neel temperature
approximation
quantum theory
perturbation theory
Phase transitions

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Cite this

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title = "Strong-coupling solver for the quantum impurity model",
abstract = "We propose a fast impurity solver for the general quantum impurity model based on the perturbation theory around the atomic limit, which can be used in combination with the local density approximation (LDA) and the dynamical mean-field theory (DMFT). We benchmark the solver in the two-band Hubbard model within DMFT against quantum Monte Carlo (QMC) and numerical renormalization- group (NRG) results. We find that the solver works very well in the paramagnetic Mott insulator phase. We also apply this impurity solver to the DMFT study of the antiferromagnetic phase transition in the unfrustrated Bethe lattice. The Neel temperature obtained by the fast impurity solver agrees very well with the QMC results in the large Hubbard U limit. The method is a promising tool to be used in combination with the LDA+DMFT to study Mott insulators starting from first principles.",
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Strong-coupling solver for the quantum impurity model. / Dai, Xi; Haule, Kristjan; Kotliar, B.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 72, No. 4, 045111, 15.07.2005.

Research output: Contribution to journalArticle

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