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arXiv:1910.12234 · Physical review. E

Covariant Bethe-Salpeter approximation in models of strongly correlated electron systems

Zhenhao Fan, Zhipeng Sun, Dingping Li, Itzhak Berenstein, Guy Leshem, B. Rosenstein

Published Feb 20, 2020• 3 citations
arXivHTMLPDF

Abstract

Strongly correlated electron systems are generally described by tight-binding lattice Hamiltonians with strong local (onsite) interactions, the most popular being the Hubbard model. Although the half-filled Hubbard model can be simulated by Monte Carlo (MC), physically more interesting cases beyond half-filling are plagued by the sign problem. One therefore should resort to other methods. It was demonstrated recently that a systematic truncation of the set of Dyson-Schwinger equations for correlators of the Hubbard, supplemented by a "covariant" calculation of correlators leads to a convergent series of approximants. The covariance preserves all the Ward identities among correlators describing various condensed matter probes. While first-order (classical), second-order (Hartree-Fock or Gaussian), and third-order (Cubic) covariant approximation were worked out, the fourth-order (quartic) seems too complicated to be effectively calculable in fermionic systems. It turns out that the complexity of the quartic calculation in local interaction models,is manageable computationally. The quartic (Bethe-Salpeter-type) approximation is especially important in 1D and 2D models in which the symmetry-broken state does not exists (the Mermin-Wagner theorem), although strong fluctuations dominate the physics at strong coupling. Unlike the lower-order approximations, it respects the Mermin-Wagner theorem. The scheme is tested and exemplified on the single-band 1D and 2D Hubbard model.

DOI
10.1103/physreve.101.023310

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Strongly correlated electron systems are generally described by tight-binding lattice Hamiltonians with strong local (onsite) interactions, the most popular being the Hubbard model. Although the half-filled Hubbard model can be simulated by Monte Carlo (MC), physically more interesting cases beyond half-filling are plagued by the sign problem. One therefore should resort to other methods. It was demonstrated recently that a systematic truncation of the set of Dyson-Schwinger equations for correlators of the Hubbard, supplemented by a "covariant" calculation of correlators leads to a convergent series of approximants. The covariance preserves all the Ward identities among correlators describing various condensed matter probes. While first-order (classical), second-order (Hartree-Fock or Gaussian), and third-order (Cubic) covariant approximation were worked out, the fourth-order (quartic) seems too complicated to be effectively calculable in fermionic systems. It turns out that the complexity of the quartic calculation in local interaction models,is manageable computationally. The quartic (Bethe-Salpeter-type) approximation is especially important in 1D and 2D models in which the symmetry-broken state does not exists (the Mermin-Wagner theorem), although strong fluctuations dominate the physics at strong coupling. Unlike the lower-order approximations, it respects the Mermin-Wagner theorem. The scheme is tested and exemplified on the single-band 1D and 2D Hubbard model.
An approximation scheme determining the excitations of an electronic model on the lattice with pairwise interactions is proposed. A systematic truncation of the set of Dyson-Schwinger equations for correlators, supplemented by a ``covariant'' calculation of correlators lead to a converging series of approximates. The covariance preserves all the Ward identities among correlators describing various condensed matter probes. It is shown that the third-order approximant of this kind beyond classical and Gaussian (Hartree-Fock) is precise enough and due to several fortunate features the complexity of calculation is surprisingly low so that a realistic material computation might be feasible. Focus here is on the electron field correlator describing the electron (hole) excitations measured in photoemission and other probes. The scheme is tested on several solvable benchmark models.
A modified GWGWGW approximation to many-body systems is developed. The approximation has the same computational complexity as the traditional GWGWGW approach, but uses a different truncation scheme. This scheme neglects the high-order connected correlation functions. A covariant (preserving the Ward identities due to the charge conservation) scheme for the two-body correlators is employed, which holds the relation between the charge correlator and the charge susceptibility. The method is tested on the two-dimensional one-band Hubbard model. The results are compared with exact diagonalization, the GWGWGW approximation, the fluctuation-exchange (FLEX) theory, and determinantal Monte Carlo approach. The comparison for the (one-body) Green's function demonstrates that it is more precise in the strong-coupling regime (especially away from half filling) than the GWGWGW and FLEX approximations, which have a similar complexity. More importantly, this method indicates a Mott-Hubbard gap as the Hubbard UUU increases, whereas the GWGWGW and FLEX methods fail. In addition, the charge correlator obtained from the covariant scheme not only holds the consistency of the static charge susceptibility, but also makes a significant improvement over the random phase approximation calculations.
Mean field approach, although a generally reliable tool that captures major short-range correlations, often fails in symmetric low dimensional strongly correlated electronic systems like those described by the Hubbard model. In these situations a symmetry is almost broken. The problem is linked to the restoration of the symmetry due to strong fluctuations (both quantum and thermal) on all scales. The restoration of symmetry in statistical models of scalar order parameter fields was treated recently successfully on the Gaussian approximation level by symmetrization of the correlators. Here the idea is extended to fermionic systems in which the order parameter is composite. Furthermore, the precision of the correlators can be improved perturbatively. Such a scheme (based on covariant Gaussian approximation) is demonstrated on the one dimensional (1D) and 2D one band Hubbard models by comparison of the correlator with exact diagonalization and MC simulations, respectively.
The half-filled Hubbard model on the Bethe lattice with coordination number z=3z=3z=3 is studied using the density-matrix renormalization group (DMRG) method. Ground-state properties such as the energy EEE, average local magnetization $ $, its fluctuations $ - ^2$ and various spin correlation functions $ - $ are determined as a function of the Coulomb interaction strength U/tU/tU/t. The calculated local magnetic moments $ $ increase monotonically with increasing Coulomb repulsion U/tU/tU/t forming an antiferromagnetic spin-density-wave state which matches the two sublattices of the bipartite Bethe lattice. At large U/tU/tU/t, $ $ is strongly reduced with respect to the saturation value 1/2 due to exchange fluctuations between nearest neighbors (NN) spins (∣∣≃0.35| |\simeq 0.35∣∣≃0.35 for U/t→+∞U/t\to +\inftyU/t→+∞). $ - ^2$ shows a maximum for U/t=2.4U/t=2.4U/t=2.4--2.9 which results from the interplay between the usual increase of $ $ with increasing U/tU/tU/t and the formation of important permanent moments $ $ at large U/tU/tU/t. NN sites show antiferromagnetic spin correlations which increase with increasing Coulomb repulsion. In contrast next NN sites are very weakly correlated over the whole range of U/tU/tU/t. The accuracy of the DMRG results is discussed by comparison with tight-binding exact results, independent DMRG calculations for the Heisenberg model and simple first-order perturbation estimates.
Strong electronic correlations are the root of many fascinating phenomena of condensed matter physics. However, they also make calculations notoriously difficult. This thesis is concerned with the development and improvement of computational methods for strongly correlated electron systems. After a brief recapitulation of the Green’s function formalism,which is the theoretical basis of most such methods, we discuss the analytical continuation from imaginary to real frequencies. Especially the maximum entropy method is explained in detail and an implementation there of is presented.The remainder of this thesis deals with methods to compute Green’s functions on thei maginary frequency axis. First, the Anderson impurity model (AIM) is considered. It can be solved numerically – a task for which several methods exist. We focus on continuous-time quantum Monte Carlo with worm sampling, through which various kinds of correlation functions can be calculated. On this basis we derive and implement symmetric improved estimators that allow for the computation of the self-energy and vertex functions where the level of stochastic noise is largely reduced with respect to conventional estimators.As a next step the dynamical mean-field theory (DMFT) is introduced as a method to capture local correlations in the Hubbard model (HM) by self-consistently mapping it onto the AIM. We study the convergence behavior of this iterative procedure and the improvement of convergence due to mixing. Then, we compare electron scattering rates from DMFT in the weak-coupling regime of the square-lattice HM to results from Boltzmann scattering theory.While local correlations account for many interesting phenomena, such as the Mott-Hubbard metal-insulator transition, they are not sufficient to correctly describe, e.g., the physics of phase transitions in two- or three-dimensional systems. It is thus the final step in this thesis to also include nonlocal correlations by means of the dynamical vertex approximation (DΓA). For this we develop a new self-consistency scheme, which is then applied to several systems: We study the square-lattice HM, where we compare to benchmark methods in the weak-coupling regime, but also present results for intermediate and strong coupling. Furthermore, a two-band model with doping and a three-band Wannier model for strontium vanadate are studied. As an application of our new self-consistent DΓA, we study the effects of geometrical frustration in the kagome lattice, where we also compare our results to determinant quantum Monte Carlo.
Understanding the properties of strongly correlated materials is a tough work since most of the times analytical tools cannot be applied due to the complicated nature of the problem. Here we apply quantum Monte Carlo techniques in order to tackle with one of the most important and unknown phenomena of many materials: the mechanism of superconductivity. We study the Hubbard-Holstein model which is one of the most simple theoretical models including strong correlation and electron-phonon coupling. By using twist-averaging boundary conditions we eliminate finite-size errors in the Monte Carlo simulations. With this useful tool we first solve the Hubbard-Holstein model by variational Monte Carlo by reporting the phase diagram of the model for different phonon frequencies at half filling. Then we investigate the phase separation away from half filling. Finally we try to attack the problem with an essentially unbiased method based on the auxiliary field quantum Monte Carlo technique and accelerated Langevin dynamics. By curing the sign problem via Cauchy integration in the complex plane where the auxiliary fields have been defined, we report the effect of the electron-phonon coupling on some observables such as magnetization, spin and charge structure factors. We show preliminary results that are already meaningful to understand the nature of the transition between magnetism and charge order in the model at half filling.