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arXiv:0806.3848 · Physical Review B

Parametrized canonical transformation for the Hubbard model at arbitrary interaction strength

Balázs Hetényi, Hans Gerd Evertz

Published Jul 29, 2008• 0 citations
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Abstract

The $t\ensuremath{-}J$ and Heisenberg models are truncated expansions of a canonically transformed Hubbard model coinciding with it at $U\ensuremath{\rightarrow}\ensuremath{\infty}$. We show that a modified canonical transformation applied to the Hubbard model leads to alternative models of similar form but whose convergence properties with respect to the expansion are more favorable, resulting in a good description of the half-filled ground state even at $0<U\ensuremath{\le}1$. We investigate the transformed Hamiltonian and observables for metallic and insulating variational wave functions.

DOI
10.1103/physrevb.78.033110

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The t\ensuremath−Jt\ensuremath{-}Jt\ensuremath−J and Heisenberg models are truncated expansions of a canonically transformed Hubbard model coinciding with it at U\ensuremath→\ensuremath∞U\ensuremath{\rightarrow}\ensuremath{\infty}U\ensuremath→\ensuremath∞. We show that a modified canonical transformation applied to the Hubbard model leads to alternative models of similar form but whose convergence properties with respect to the expansion are more favorable, resulting in a good description of the half-filled ground state even at 0<U\ensuremath≤10<U\ensuremath{\le}10<U\ensuremath≤1. We investigate the transformed Hamiltonian and observables for metallic and insulating variational wave functions.
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.
It is shown that a unitary transformation which eliminates the terms which couple states with different numbers of doubly occupied sites in the Hubbard model, proposed recently by MacDonald, Girvin, and Yoshioka, is conceptually equivalent to a canonical perturbation expansion, derived over a decade ago. In the half-filled case, the latter method gives an effective Hamiltonian in which many-body interactions result from even numbers of interconfigurational transitions. It is argued that it is hard to conclude anything about the nature of the ground state from the energies of the N\'eel state and various valence-bond states, as calculated by MacDonald et al., due to the importance of quantum fluctuations in a two-dimensional lattice.
We develop series expansions for the ground state properties of the Hubbard model by introducing an Ising anisotropy into the Hamiltonian. For the two-dimensional square lattice half-filled Hubbard model, the ground state energy, local moment, sublattice magnetization, uniform magnetic susceptibility, and spin stiffness are calculated as a function of U/t, where U is the Coulomb constant and t is the hopping parameter. Magnetic susceptibility data indicate a crossover around U\ensuremath{\approxeq}4 between spin density wave antiferromagnetism and Heisenberg antiferromagnetism. Comparisons with Monte Carlo simulations, random phase approximation result, and mean-field solutions are also made.
We have incorporated the projection operators to the canonical transformation to derive an analytical infinite perturbation-expansion series. This canonical perturbation expansion (CPE) is valid if the unperturbed Hamiltonian H0{H}_{0}H0​ and the perturbation H1{H}_{1}H1​ can be expressed as ${H}_{0}=\ensuremath{\Sigma}{j}^{}{P}_{j}H{P}_{j}$ and ${H}_{1}=\ensuremath{\Sigma}{j\ensuremath{\ne}k}^{}{P}_{j}H{P}_{k}$, where Pj{P}_{j}Pj​ is the projection operator corresponding to a group of closely spaced effective one-electron orbital energies ${E}_{j\ensuremath{\mu}}$ with $\ensuremath{\mu}=1, 2, \dots{}, {d}_{j}$, and if $|{E}_{j\ensuremath{\mu}}\ensuremath{-}{E}_{j\ensuremath{\nu}}|\ensuremath{\ll}|{E}_{j\ensuremath{\omega}}\ensuremath{-}{E}_{k\ensuremath{\delta}}|$ with $j\ensuremath{\ne}k$. We have shown that the CPE is equivalent to the time-dependent perturbation theory. An extremely simple effective Hamiltonian $\stackrel{\ifmmode \tilde{}\else \~{}\fi{}}{H}$ is obtained when the CPE is applied to the sss-band Hubbard model at the atomic limit. An explicit form of $\stackrel{\ifmmode \tilde{}\else \~{}\fi{}}{H}$ to the eighth order is given, and the magnetic interaction in $\stackrel{\ifmmode \tilde{}\else \~{}\fi{}}{H}$ is of the form of Heisenberg exchange ${\stackrel{\ensuremath{\rightarrow}}{\mathrm{S}}}_{i}\ifmmode\cdot\else\textperiodcentered\fi{}{\stackrel{\ensuremath{\rightarrow}}{\mathrm{S}}}_{j}$, including far neighbors. We then use this form to compute the antiferromagnetic groundstate energy to the seventh order. Our result is compared with other works.
A Quantum Monte Carlo method of calculating operator expectation values for the ground state of the nearest-neighbor Heisenberg model on large square lattices is presented, along with some comparisons of the results obtained from this method and alternative methods for 2D lattices. In the simulations the ground state is projected out from an arbitrary state and sampled in a valence\nbond basis spanning the spin singlet subspace. The projection method is then extended to be used on a simplified Hubbard model at half-filling, which is\naptly called the T0-less Hubbard model, for arbitrary relative strengths of the electron hopping and electron-electron repulsion energy parameters. Results for calculated ground state energies in 1D are presented. These calculations are performed using a spin-charge separated basis, in which the valence bonds\nare generalized to also carry charge.