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arXiv:cond-mat/9908045 · Physical Review Letters

Spectral Weight of the Hubbard Model through Cluster Perturbation Theory

David Sénéchal, Danny Pérez, Michel Pioro-Ladrière

Published Jan 17, 2000• 402 citations
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Abstract

We calculate the spectral weight of the one- and two-dimensional Hubbard models by performing exact diagonalizations of finite clusters and treating intercluster hopping with perturbation theory. Even with relatively modest clusters (e.g., 12 sites), the spectra thus obtained give an accurate description of the exact results. Spin-charge separation (i.e., an extended spectral weight bounded by singularities dispersing with wave vector) is clearly recognized in the one-dimensional Hubbard model, and so is extended spectral weight in the two-dimensional Hubbard model.

DOI
10.1103/physrevlett.84.522

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We calculate the spectral weight of the one- and two-dimensional Hubbard models by performing exact diagonalizations of finite clusters and treating intercluster hopping with perturbation theory. Even with relatively modest clusters (e.g., 12 sites), the spectra thus obtained give an accurate description of the exact results. Spin-charge separation (i.e., an extended spectral weight bounded by singularities dispersing with wave vector) is clearly recognized in the one-dimensional Hubbard model, and so is extended spectral weight in the two-dimensional Hubbard model.
Cluster perturbation theory is a technique for calculating the spectral weight of Hubbard models of strongly correlated electrons, which combines exact diagonalizations on small clusters with strong-coupling perturbation theory at leading order. It is exact in both the strong- and weak-coupling limits and provides a good approximation to the spectral function at any wave vector. Following the paper by S\'en\'echal et al. [Phys. Rev. Lett. 84,84,84, 522 (2000)], we provide a more complete description and derivation of the method. We illustrate some of its capabilities, in particular regarding the effect of doping, the calculation of ground state energy and double occupancy, the disappearance of the Fermi surface in the $t\ensuremath{-}{t}^{\ensuremath{'}}$ Hubbard model, and so on. The method is applicable to any model with on-site repulsion only.
We study the spectral function of the two-dimensional Hubbard model using cluster perturbation theory, and a density matrix renormalization group as a cluster solver. We reconstruct the two-dimensional dispersion at and away from half-filling using $2\ifmmode\times\else\texttimes\fi{}L$ ladders, with LLL up to 80 sites, yielding results with unprecedented resolution in excellent agreement with quantum Monte Carlo. The main features of the spectrum can be described with a mean-field dispersion, with kinks and pseudogap traced back to scattering between spin and charge degrees of freedom.
We present a generalization of the recently proposed variational cluster perturbation theory to extended Hubbard models at half-filling with repulsive nearest neighbor interaction. The method takes into account short-range correlations correctly by the exact diagonalization of clusters of finite size, whereas long-range order beyond the size of the clusters is treated on a mean-field level. For one dimension, we show that quantum Monte Carlo and density-matrix renormalization-group results can be reproduced with very good accuracy. Moreover we apply the method to the two-dimensional extended Hubbard model on a square lattice. In contrast to the one-dimensional case, a first order phase transition between spin density wave phase and charge density wave phase is found as function of the nearest-neighbor interaction at onsite interactions $U\ensuremath{\geqslant}3t$. The single-particle spectral function is calculated for both the one-dimensional and the two-dimensional system.
We calculate the total and low-frequency spectral weight of the optical conductivity of the two-dimensional Hubbard model for various values of the interaction strength and carrier concentration. In some limits we obtain exact results and bounds. For general parameter values we obtain estimates using the variational Monte Carlo technique. We show that our results disagree with those obtained by exact diagonalization of small systems, and argue that the latter are less accurate because of finite-size effects.
The self-energy of the hole-doped two-dimensional (2D) Hubbard model is calculated to second order in the interaction U and the ensuing renormalization of the spectral properties and of the Fermi surface is discussed. In uncorrelated systems the square-shaped Fermi surface separates the Fermi surface closed around the \ensuremath{\Gamma} point (with more holes than particles) from the Fermi surface closed around the Z point (with more particles than holes). In a correlated system a topological change from a Fermi surface centered around the \ensuremath{\Gamma} point to a Fermi surface closed around a Z point is induced, either by increasing the interaction or by diminishing the concentration of holes. The shape of the renormalized spectral function Ap{\mathit{A}}_{\mathbf{p}}Ap​(\ensuremath{\omega}) is momentum dependent. Using Ap{\mathit{A}}_{\mathbf{p}}Ap​(\ensuremath{\omega}) we evaluate dispersion of single-particle excitations. At low energies the band of quasiparticles with reduced bandwidth is clearly seen. At high energies and far away from the Fermi surface the spectra acquire an additional peak that describes excitations in the Hubbard band. The dispersion in Hubbard bands is weaker along the \ensuremath{\Gamma}-Z, than \ensuremath{\Gamma}-X or X-Z direction. The density of states of a correlated system, as given by the perturbation theory, remains logarithmically singular but the singular weight is reduced with respect to the uncorrelated one. In addition, the correlations transfer the spectral weight out of the low-energy region, where only a narrow Kondo-like structure seems to remain. The spectral properties of the 2D Hubbard model obtained by the truncated perturbation expansion resemble in many ways the recent experimental data on metallic cuprates.
The one-dimensional Hubbard model with nearest-neighbor hopping, first- and second-nearest-neighbor particle interactions, and one particle per site is reexamined by means of a small-crystal approach---an exact solution of a four-site cluster with periodic boundary conditions. Lines of symmetry crossing as well as singular lines and points are found. Analysis of correlation functions indicates that although there are smooth, strong changes as the parameters approach the values of the charge-to-spin-density-wave transition (a suggestion of an incipient second-order transition), the actual change involves a crossover between unrelated symmetries (a clear indication of a first-order transition). The relatively simple calculation and its results agree well with previous Monte Carlo numerical simulations and settles the unresolved question of the order of the density-wave transition.