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 anti-ferromagnetic 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.

5 pages, 5 figures. to be published in Physical Review B

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Cited by in corpus (18)

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• Diagrammatic routes to nonlocal correlations beyond dynamical mean field theory
• Multiplet effects in the electronic structure of $\delta$-Pu, Am and their compounds
• Superperturbation solver for quantum impurity models
• Hierarchical equations of motion for impurity solver in dynamical mean-field theory
• Analytic impurity solver with the Kondo strong-coupling asymptotics
• Signatures of bosonic excitations in high-harmonic spectra of Mott insulators
• Quadrupolar Superexchange Interactions, Multipolar Order and Magnetic Phase Transition in UO${}_2$
• Absence of low temperature anomaly on the melting curve of ${}^4$He
• Self-consistent Analysis of Doping Effect for Magnetic Ordering in Stacked-Kagome Weyl System
• Strong-coupling solution of the bosonic dynamical mean-field theory
• Equation of Motion Series Expansion of Double Time Green's Functions
• Natural Orbital-Based Lanczos Method for Anderson Impurity Models
• A Standard Basis Operator Equation of Motion Impurity Solver for Dynamical Mean Field Theory
• Efficient treatment of the high-frequency tail of the self-energy function and its relevance for multi-orbital models
• Superperturbation theory on the real-axis