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arXiv:cond-mat/0412505 · Physical Review B

Strong-coupling solver for the quantum impurity model

Xi Dai, Kristjan Haule, Gabriel Kotliar

Published Jul 8, 2005• 26 citations
arXivHTMLPDF

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 $\mathrm{LDA}+\mathrm{DMFT}$ to study Mott insulators starting from first principles.

DOI
10.1103/physrevb.72.045111

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This paper proposes an impurity solver for the dynamical mean field theory (DMFT) study of the Mott insulators, which is based on the second order perturbation of the hybridization function. After careful benchmarking with quantum Monte Carlo results on the anti-ferromagnetic phase of the Hubbard model, it concludes that this impurity solver can capture the main physical features in the strong coupling regime and can be a very useful tool for the LDA (local density approximation) + DMFT studies of the Mott insulators with long range order.
The diagrammatic Monte Carlo method has so far been used mainly for weak-coupling expansions. Here we show that the strong-coupling expansion offers a key advantage: it can be implemented efficiently on both the real and imaginary frequency axes at finite temperature. Using a quantum-impurity solver for dynamical mean-field theory (DMFT) as an example, we find rapid convergence with expansion order. We derive closed-form real-axis Feynman rules for diagrams of arbitrary order, and implement them in a bold hybridization-expansion quantum Monte Carlo (BHQMC) impurity solver. Benchmarking against state-of-the-art numerical renormalization group (NRG) results for the DMFT Mott transition of the Hubbard model, we obtain a highly accurate frequency-dependent scattering rate at finite temperature. This enables reliable spectroscopy and provides benchmark transport results within DMFT and cluster-DMFT.
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We present a large-scale combinatorial-diagrammatic computation of high-order contributions to the strong-coupling Kato-Takahashi perturbation series for the Hubbard model in high dimensions. The ground-state energy of the Mott-insulating phase is determined exactly up to the 15th order in 1/U1/U1/U. The perturbation expansion is extrapolated to infinite order and the critical behavior is determined using the Domb-Sykes method. We compare the perturbative results with two dynamical mean-field theory (DMFT) calculations using a quantum Monte Carlo method and a density-matrix renormalization group method as impurity solvers. The comparison demonstrates the excellent agreement and accuracy of both extrapolated strong-coupling perturbation theory and quantum Monte Carlo based DMFT, even close to the critical coupling where the Mott insulator becomes unstable.
A fast impurity solver for the dynamical mean-field theory (DMFT) named two-mode approximation is proposed based on the Gutzwiller variational approach, which captures the main features of both the coherent and incoherent motion of the electrons. The solver works with real frequency at zero temperature and it provides directly the spectral function of the electrons. It can be easily generalized to multiorbital impurity problems with general on-site interactions, which makes it very useful in local-density approximation plus DMFT. Benchmarks on one- and two-band Hubbard models are presented, and the results agree well with those of exact diagonalization. Lastly a few cartoonlike five-band results are presented, showing that the present solver is really capable of dealing with multiband systems.
We develop a fast impurity solver which is based on the combination of Hubbard-I approximation and hybridization expansion continuous-time quantum Monte Carlo algorithm. This solver inherits the advantages of both algorithms. In order to demonstrate the power and usefulness of this solver, we use it to study the magnetic phase transitions of single-band and two-band Hubbard models in the framework of single-site dynamical mean-field theory. The calculated results agree well with those obtained by hybridization expansion quantum impurity solver. It is suggested that this solver is very suitable to solve the multi-orbital quantum impurity models efficiently and can be used to study more realistic systems with magnetic long-range order in the future.