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arXiv:cond-mat/9702188 · Journal de Physique I

Non-Perturbative Many-Body Approach to the Hubbard Model and Single-Particle Pseudogap

Yu. M. Vil’k, A.–M. S. Tremblay

Published Nov 1, 1997• 336 citations
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Abstract

A new approach to the single-band Hubbard model is described in the general context of many-body theories. It is based on enforcing conservation laws, the Pauli principle and a number of crucial sum-rules. More specifically, spin and charge susceptibilities are expressed, in a conserving approximation, as a function of two constant irreducible vertices whose values are found self-consistently. The Mermin-Wagner theorem in two dimensions is automatically satisfied. The effect of collective modes on single-particle properties is then obtained by a paramagnon-like formula that is consistent with the two-particle properties in the sense that the potential energy obtained from $TrΣG$ is identical to that obtained using the fluctuation-dissipation theorem for susceptibilities. The vertex corrections are included through constant irreducible vertices. The theory is in quantitative agreement with Monte Carlo simulations for both single-particle and two-particle properties. In the two-dimensional renormalized classical regime, spin fluctuations lead to precursors of antiferromagnetic bands (shadow bands) and to the destruction of the Fermi-liquid quasiparticles in a wide temperature range above the zero-temperature phase transition. The analogous phenomenon of pairing pseudogap can occur in the attractive model in two dimensions when the pairing fluctuations become critical. Other many-body approaches are critically compared. It is argued that treating the spin fluctuations as if there was a Migdal's theorem can lead to wrong predictions, in particular with regard to the the single-particle pseudogap.

DOI
10.1051/jp1:1997135

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A new approach to the single-band Hubbard model is described in the general context of many-body theories. It is based on enforcing conservation laws, the Pauli principle and a number of crucial sum-rules. More specifically, spin and charge susceptibilities are expressed, in a conserving approximation, as a function of two constant irreducible vertices whose values are found self-consistently. The Mermin-Wagner theorem in two dimensions is automatically satisfied. The effect of collective modes on single-particle properties is then obtained by a paramagnon-like formula that is consistent with the two-particle properties in the sense that the potential energy obtained from TrΣGTrΣGTrΣG is identical to that obtained using the fluctuation-dissipation theorem for susceptibilities. The vertex corrections are included through constant irreducible vertices. The theory is in quantitative agreement with Monte Carlo simulations for both single-particle and two-particle properties. In the two-dimensional renormalized classical regime, spin fluctuations lead to precursors of antiferromagnetic bands (shadow bands) and to the destruction of the Fermi-liquid quasiparticles in a wide temperature range above the zero-temperature phase transition. The analogous phenomenon of pairing pseudogap can occur in the attractive model in two dimensions when the pairing fluctuations become critical. Other many-body approaches are critically compared. It is argued that treating the spin fluctuations as if there was a Migdal's theorem can lead to wrong predictions, in particular with regard to the the single-particle pseudogap.
In this thesis, I present a non-perturbative approach to the single-band attractive Hubard model which is an extension of previous work by Vilk and Tremblay on the repulsive model. Exact results are derived in the general context of functional derivative approaches to many-body theories. The first step of the approximation is based on a local field type ansatz. All physical quantities can be expressed as a function of double-occupancy (in addition to temperature and filling). Double-occupancy is determined without adjustable parameter by imposing the Pauli principle and a crucial sum-rule, making the first step of the approximation Two-Particle Self-Consistent. The final expression for the self-energy is obtained by calculating the low-frequency part of the exact expression with the two-particle correlation, Green function and renormalized vertex obtained in the first step of the approximation. The Mermin-Wagner theorem in two dimensions is automatically satisfied. Application of this non-perturbative many-body approach to the intermediate coupling regime shows quantitative agreement with quantum Monte Carlo calculations. Both approaches predict the existence of a pseudogap in the single-particle spectral weight. I present some physical properties, such as correlation lengths, superfluid density, and characteristic pair fluctuation energy, to highlight the origin of the pseudogap in the weak to intermediate coupling regime. These results suggest that two-dimensional systems that are described by a symmetry group larger than SO(2) could have a larger region of pseudogap behavior. High-temperature superconductors may belong to that category of systems.
A nonperturbative approach to the single-band attractive Hubbard model is presented in the general context of functional-derivative approaches to many-body theories. As in previous work on the repulsive model, the first step is based on a local-field-type ansatz, on enforcement of the Pauli principle and a number of crucial sumrules. The Mermin-Wagner theorem in two dimensions is automatically satisfied. At this level, two-particle self-consistency has been achieved. In the second step of the approximation, an improved expression for the self-energy is obtained by using the results of the first step in an exact expression for the self-energy, where the high- and low-frequency behaviors appear separately. The result is a cooperon-like formula. The required vertex corrections are included in this self-energy expression, as required by the absence of a Migdal theorem for this problem. Other approaches to the attractive Hubbard model are critically compared. Physical consequences of the present approach and agreement with Monte Carlo simulations are demonstrated in the accompanying paper (following this one).
The opening of a critical-fluctuation-induced pseudogap (or precursor pseudogap) in the one-particle spectral weight of the half-filled two-dimensional Hubbard model is discussed. This pseudogap, appearing in our Monte Carlo simulations, may be obtained from many-body techniques that use Green functions and vertex corrections that are at the same level of approximation. Self-consistent theories of the Eliashberg type (such as the fluctuation exchange approximation) use renormalized Green functions and bare vertices in a context where there is no Migdal theorem. They do not find the pseudogap, in quantitative and qualitative disagreement with simulations, suggesting these methods are inadequate for this problem. Differences between precursor pseudogaps and strong-coupling pseudogaps are also discussed.
Long-wavelength spin fluctuations prohibit antiferromagnetic long-range order at finite temperature in two dimensions. Nevertheless, the correlation length starts to grow rapidly at a crossover temperature, leading to critical slowing down and to a renormalized-classical regime over a wide range of temperature, between a fraction of the mean-field transition temperature and the zero-temperature ordered state. This leads to a single-particle pseudogap of the kind observed in electron-doped cuprates. Very few theoretical methods can claim an accurate description of this regime. The challenge is that in this regime Fermi-liquid quasiparticles are already destroyed and new quasiparticles of the ordered state are not fully formed yet. Here, we study this problem for the two-dimensional Hubbard model by first generalizing the two-particle self-consistent approach. Using a special algorithm, spin fluctuations are treated in the thermodynamic limit even for large correlation lengths. The effects of Kanamori-Br\"uckner screening, of classical and of quantum fluctuations are taken into account. Results are presented at half filling for the one-band Hubbard model with nearest-neighbor hopping. They agree well with available benchmark diagrammatic quantum Monte Carlo at high temperature where the pseudogap opens up. In addition to temperature-dependent spectral properties, we find quantum corrections to the zero-temperature renormalized mean-field antiferromagnetic gap. Finally, analytic continuation of the Matsubara results for spectral functions show that the pseudogap opens up at significantly higher temperature than was previously identified based on the Matsubara data only.
In theoretical studies of two-dimensional (2D) systems, the Mermin-Wagner theorem prevents continuous symmetry breaking at any finite temperature, thus forbidding a Landau phase transition at a critical temperature T_c T c . The difficulty arises when many-body theoretical studies predict a Landau phase transition at finite temperatures, which contradicts the Mermin-Wagner theorem and is termed a pseudo phase transition. To tackle this problem, we systematically develop a symmetrization scheme, defined as averaging physical quantities over all symmetry-breaking states, thus ensuring that it preserves the Mermin-Wagner theorem. We apply the symmetrization scheme to the GW-covariance calculation for the 2D repulsive Hubbard model at half-filling in the intermediate-to-strong coupling regime and at low temperatures, obtaining the one-body Green’s function and spin-spin correlation function, and benchmark them against Determinant Quantum Monte Carlo (DQMC) with good agreement. The spin-spin correlation functions are approached within the covariance theory, a general method for calculating two-body correlation functions from a one-particle starting point, such as the GW formalism used here, which ensures the preservation of the fundamental fluctuation-dissipation relation (FDR) and Ward-Takahashi identities (WTI). With the FDR and WTI satisfied, we conjecture that the \chi χ -sum rule, a fundamental relation from the Pauli exclusion principle, can be used to probe the reliability of many-body methods, and demonstrate this by comparing the GW-covariance and mean-field-covariance approaches. This work provides a novel framework to investigate the strong-coupling and doped regime of the 2D Hubbard model, which is believed to be applicable to real high- T_c T c cuprate superconductors.
The two-particle self-consistent approach (TPSC) is a method for the one-band Hubbard model that can be both numerically efficient and reliable. However, TPSC fails to yield physical results deep in the renormalized classical regime of the bidimensional Hubbard model where the spin correlation length becomes exponentially large. We address the limitations of TPSC with improved approaches that we call TPSC+ and TPSC+SFM (spin fluctuation mediated). In this work, we show that these improved methods satisfy the Mermin-Wagner theorem and the Pauli principle. We also show that they are valid in the renormalized classical regime of the two-dimensional Hubbard model, where they recover a generalized Stoner criterion at zero temperature in the antiferromagnetic phase. We discuss some limitations of the TPSC+ approach with regards to the violation of the fff-sum rule and conservation laws, which are solved within the TPSC+SFM framework. Finally, we benchmark the TPSC+ and TPSC+SFM approaches for the one-band Hubbard model in two dimensions and show how they have an overall better agreement with available diagrammatic Monte Carlo results than the original TPSC approach.