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Physical review. B, Condensed matter

Real-space renormalization transformations for the free energy of the Hubbard Hamiltonian

K. Subbarao, Vijay A. Singh

Published Oct 1, 1982• 3 citations
Publisher

Abstract

A real-space renormalization transformation is constructed for calculating the free energy of Hamiltonians involving fermion operators, in particular, of the Hubbard Hamiltonian. As an application, the transformation is carried out approximately for the one-dimensional Hubbard model to obtain, for a half-filled band, the specific heat and localization as a function of temperature. These calculations compare well with the numerical results for finite chains and rings.

DOI
10.1103/physrevb.26.3788

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Physical review. B, Condensed matter•May 1, 1984•51 citations
A real-space renormalization transformation is constructed for calculating the free energy of Hamiltonians involving fermion operators, in particular, of the Hubbard Hamiltonian. As an application, the transformation is carried out approximately for the one-dimensional Hubbard model to obtain, for a half-filled band, the specific heat and localization as a function of temperature. These calculations compare well with the numerical results for finite chains and rings.
The real-space renormalization-group technique is applied to the Hubbard model on a linear chain with a half-filled band; a recently proposed modified scheme is used for the renormalization of the parameters. The result for the ground-state energy is quite improved with respect to the earlier results of the existing scheme. Both the energy and its derivative with respect to the on-site repulsion term agree reasonably well with the exact solution. However, it is indicated that the calculation of the correlation function and energy gap requires further refinement of this scheme.
The ground state of the half-filled Hubbard model is studied using a real-space renormalization-group technique. We first study in detail the one-dimensional case. We find the ground state to be insulating for all finite coupling, in agreement with the exact solution. We compute the ground-state energy, localization length, energy gap, magnitude of the local moment, and spin-density autocorrelation function. For those quantities that are exactly known we find good agreement with the exact results. Using a simple extension of our one-dimensional calculation, we are able to study approximately two- and three-dimensional lattices. We find a Mott transition at finite interaction for these cases. The critical exponents for these transitions are found to satisfy an approximate interdimensional scaling law.
In order to determine finite-temperature properties of the infinite one-dimensional Hubbard model for the half-filled band, finite systems such as chains with 2 to 5 atoms and rings with 4 and 6 atoms are studied with the application of the grand canonical ensemble. The obtained temperature dependence of the specific heat, the entropy, the magnetic susceptibility and some correlation functions clearly shows a rearrangement of the electronic state of the system with the increase of the strength of the Coulomb interaction relative to the transfer integral. In the light of our new results the functional integral approach recently proposed by Kimball and Schrieffer as well as Hubbard's approximate theory is examined.
A recently proposed ground-state renormalisation-group approach to the Hubbard model is generalised to finite temperatures. This new method provides a global and consistent description of the thermodynamics of the model at all temperatures. Application to the Hubbard chain with a half-filled band gives values for various thermodynamic functions which compare remarkably well with existing exact or numerical data, over all temperature ranges. The difficulties posed by Fermi-Dirac statistics in the set-up of the transformation are discussed to some extent and it is shown that these do not prevent one, at least in principle, from extending the approach to higher dimensions.
The wave-function renormalization constant Z has been calculated for the one-band Hubbard model on a square lattice. Near half-filling the Hamiltonian has been solved on finite clusters (up to 16\ifmmode\times\else\texttimes\fi{}16) by means of the unrestricted Hartree-Fock (UHF) approximation. Some checks of the UHF results have been made on 4\ifmmode\times\else\texttimes\fi{}4 clusters by means of the Lanczos method for U=\ensuremath{\infty}. At high dilutions (two electrons) exact calculations have been carried out. The ground-state wave functions and energies for the different cases here considered are discussed. The system shows nonconventional behavior (Z=0) near half-filling. For a given value of U, Z vanishes at low dopings, and becomes finite as doping is increased. For very large U the value of Z remains finite for all dopings, excluding half-filling. These results are cast into a plausible phase diagram.