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arXiv:cond-mat/0602654 · Journal of Statistical Mechanics Theory and Experiment

Brueckner–Goldstone perturbation theory for the half-filled Hubbard model in infinite dimensions

Daniel Ruhl, Florian Gebhard

Published Mar 23, 2006• 4 citations
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Abstract

We use Brueckner–Goldstone perturbation theory to calculate the ground-state energy of the half-filled Hubbard model in infinite dimensions up to fourth order in the Hubbard interaction. We obtain the momentum distribution as a functional derivative of the ground-state energy with respect to the bare dispersion relation. The resulting expressions agree with those from Rayleigh–Schrödinger perturbation theory. Our results for the momentum distribution and the quasi-particle weight agree very well with those obtained earlier from Feynman–Dyson perturbation theory for the single-particle self-energy. We give the correct fourth-order coefficient in the ground-state energy which was not calculated accurately enough from Feynman–Dyson theory due to the insufficient accuracy of the data for the self-energy, and find a good agreement with recent estimates from quantum Monte Carlo calculations.

DOI
10.1088/1742-5468/2006/03/p03015

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We use Brueckner–Goldstone perturbation theory to calculate the ground-state energy of the half-filled Hubbard model in infinite dimensions up to fourth order in the Hubbard interaction. We obtain the momentum distribution as a functional derivative of the ground-state energy with respect to the bare dispersion relation. The resulting expressions agree with those from Rayleigh–Schrödinger perturbation theory. Our results for the momentum distribution and the quasi-particle weight agree very well with those obtained earlier from Feynman–Dyson perturbation theory for the single-particle self-energy. We give the correct fourth-order coefficient in the ground-state energy which was not calculated accurately enough from Feynman–Dyson theory due to the insufficient accuracy of the data for the self-energy, and find a good agreement with recent estimates from quantum Monte Carlo calculations.
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The ground-state energy E and momentum distribution n k of the electrons are expanded from the atomic limit for the half-filled Hubbard model. The coefficients of expansion are represented by the spin correlation functions of the spin 1 / 2 Heisenberg model. Using the spin-wave theory, approximate values of coefficients are calculated for the square lattice and the simple cubic lattice. In one dimension, the theory shows a good agreement with the exact solution. An effective spin Hamiltonian for the half-filled Hubbard model with arbitrary hopping integrals is obtained up to the fifth order. It is shown that the fourth term contains four spin interactions.
The authors investigate the half-filled Hubbard model in one and two dimensions using approximations to the energy expressed as functionals of the momentum distribution. The functionals are calculated using the Hartree-Fock approximation and density functional theory in the local-spin-density and self-interaction-corrected (SIC) local-spin-density approximations (LSDA) by expressing the ground-state spin densities as a variational ansatz in which the momentum distribution enters as a variational quantity. The autthors calculate the momentum distribution, energy and local moment, as well as their ansatz orbitals, in all three approximations and find that the SIC always improves upon the LSDA.
A recently proposed projection operator technique based on the introduction of cumulants is used to investigate the ground-state energy of the Hubbard model at half filling on a square lattice in two dimensions, in the antiferromagnetic phase. Our results in the intermediate and large regime of the ratio U/t are below those of variational Monte Carlo calculations, which set an upper bound for the energy. By including the most dominant spin-fluctuation processes, the present calculation also obeys the correct infinite U/t limit, where the Hubbard model at half filling reduces to the Heisenberg antiferromagnet. The relation of our approach to recent coupled-cluster calculations for the Hubbard model is also discussed. \textcopyright{} 1996 The American Physical Society.
A strictly truncated (weak-coupling) perturbation theory is applied to the attractive Holstein and Hubbard models in infinite dimensions. These results are qualified by comparison with essentially exact quantum Monte Carlo results. The second-order iterated perturbation theory is shown to be quite accurate in calculating transition temperatures for retarded interactions, but is not as accurate for the self-energy or the irreducible vertex functions themselves. Iterated perturbation theory is carried out through fourth order for the Hubbard model. The self-energy is quite accurately reproduced by the theory, but the vertex functions are not. Anomalous behavior occurs near half-filling because the iterated perturbation theory is not a conserving approximation.
The ground-state properties of the half-filled Hubbard model are investigated in the framework of lattice density functional theory. The single-particle density matrix ${\ensuremath{\gamma}}_{ij\ensuremath{\sigma}}$ is regarded as the central variable of the many-body problem, where iii and jjj refer to the lattice sites and $\ensuremath{\sigma}$ to the spin. The interaction-energy functional $W[{\ensuremath{\gamma}}_{ij\ensuremath{\sigma}}]$ is calculated exactly for representative finite periodic systems by performing exact Lanczos diagonalizations. The relationship between $W[{\ensuremath{\gamma}}_{ij\ensuremath{\sigma}}]$ and the entropy $S[{\ensuremath{\eta}}_{\mathbit{k}\ensuremath{\sigma}}]$ of independent fermions with natural-orbital occupations ${\ensuremath{\eta}}_{\mathbit{k}\ensuremath{\sigma}}$ is analyzed. A simple approximation to the interaction energy of the half-filled Hubbard model is proposed, which takes the form $W=W(S[{\ensuremath{\eta}}_{\mathbit{k}\ensuremath{\sigma}}])$. Using this functional we derive the ground-state energy, kinetic energy, average number of double occupations, charge distribution, magnetic susceptibility, and field-induced spin polarization in one-, two-, and three-dimensional periodic lattices. The limit of infinite dimensions is also explored. The accuracy of the method is assessed by comparison with available exact numerical or analytical results. Goals, limitations, and possible extensions of the domain of applicability of the functional are discussed.