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Journal of Physics Condensed Matter

A systematic localized approximation scheme for the coupled-cluster treatment of quantum spin systems

R. F. Bishop, John B. Parkinson, Yang Xian

Published Jun 29, 1992• 13 citations
Publisher

Abstract

Within the framework of the coupled-luster method a systematic localized approximation scheme, the so-called LSUBn scheme, is developed and applied to anisotropic quantum spin chains. The authors use computer generation of the terms in the coupled non-linear equations to obtain successive approximations up to order n=8. The results for the ground-state energy show systematic and rapid convergence in the Ising-like region. The method also gives good results in the planar region where perturbation theory is not valid, and only breaks down for values of the anisotropy parameter Delta <or approximately=-0.5. They show that for a given value of n the LSUBn scheme reproduces exactly the corresponding nth order of large- Delta perturbation theory around the Ising limit.

DOI
10.1088/0953-8984/4/26/012

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Within the framework of the coupled-luster method a systematic localized approximation scheme, the so-called LSUBn scheme, is developed and applied to anisotropic quantum spin chains. The authors use computer generation of the terms in the coupled non-linear equations to obtain successive approximations up to order n=8. The results for the ground-state energy show systematic and rapid convergence in the Ising-like region. The method also gives good results in the planar region where perturbation theory is not valid, and only breaks down for values of the anisotropy parameter Delta <or approximately=-0.5. They show that for a given value of n the LSUBn scheme reproduces exactly the corresponding nth order of large- Delta perturbation theory around the Ising limit.
The coupled-cluster method (CCM) has already been successfully applied by us to anisotropic quantum antiferromagnetic models (XXZ model) with spin s=1/2 in one and two dimensions. This approach is now generalized to the same models but with spin s>1/2. We mainly consider the one-dimensional system in this article. Several systematic approximation schemes developed previously are employed. The ground-state energy is obtained as a function of the spin s and anisotropy. It is found that, for a given approximation that contains long-range contributions, the critical value of the anisotropy for the Heisenberg-Ising phase transition rapidly approaches the classical value of 1 as the spin s increases. We also generalize one of the schemes to a hypercubic lattice of arbitrary dimensionality. By making a detailed comparison with spin-wave theory, perturbation theory, and other variational approaches, some additional intrinsic features of the CCM treatments are emphasized.
We outline how the coupled cluster method of microscopic quantum many-body theory can be utilized in practice to give highly accurate results for the ground-state properties of a wide variety of highly frustrated and strongly correlated spinlattice models of interest in quantum magnetism, including their quantum phase transitions.The method itself is described, and it is shown how it may be implemented in practice to high orders in a systematically improvable hierarchy of (socalled LSUBm) approximations, by the use of computer-algebraic techniques.The method works from the outset in the thermodynamic limit of an infinite lattice at all levels of approximation, and it is shown both how the "raw" LSUBm results are themselves generally excellent in the sense that they converge rapidly, and how they may accurately be extrapolated to the exact limit, m → ∞, of the truncation index m, which denotes the only approximation made.All of this is illustrated via a specific application to a two-dimensional, frustrated, spin-half J XXZ 1 -J XXZ 2 model on a honeycomb lattice with nearestneighbor and next-nearest-neighbor interactions with exchange couplings J 1 > 0 and J 2 ≡ κJ 1 > 0, respectively, where both interactions are of the same anisotropic XXZ type.We show how the method can be used to determine the entire zerotemperature ground-state phase diagram of the model in the range 0 ≤ κ ≤ 1 of the frustration parameter and 0 ≤ Δ ≤ 1 of the spin-space anisotropy parameter.In particular, we identify a candidate quantum spin-liquid region in the phase space.
A high-order coupled cluster method (CCM) for the zero-temperature ground states of quantum lattice spin systems of general spin quantum number (s> 1/2)(s>~1/2)(s> 1/2) is described and illustrated via the spin-1 anisotropic Heisenberg antiferromagnet on the square lattice. Results for the ground-state energy and sublattice magnetization are seen to be in excellent agreement with the best of other approximate methods. Furthermore, we are able to follow the solution to the CCM equations at a given level of approximation with respect to the anisotropy parameter $\ensuremath{\Delta}$ from the trivial Ising limit $(\stackrel{\ensuremath{\rightarrow}}{\ensuremath{\Delta}}\ensuremath{\infty})$ down to a critical value ${\ensuremath{\Delta}}_{c},$ at which point the physical solution terminates. The results for the ground-state energy, sublattice magnetization, and phase transition point thus support our choice of this model as a good nontrivial test case of our CCM formalism.
We study quantum spin systems in the 1D, 2D square and 3D cubic lattices with nearest-neighbour XY-exchange. We use the coupled-cluster method (CCM) to calculate the ground-state energy, the T = 0 sublattice magnetization and the excited-state energies, all as functions of the anisotropy parameter . We consider the case with S = 1/2 in detail and give some results for higher S. In 1D these results are compared with the exact S = 1/2 results and in 2D with Monte Carlo and series expansions. We obtain critical points close to the expected value and our extrapolated LSUBn results for the ground-state energy are well converged for all except very close to the critical point.
The coupled-cluster method is used to obtain the ground-state energy of the isotropic Heisenberg-biquadratic quantum spin-one chain as a function of the ratio of the magnitudes of the two terms in the Hamiltonian. Two different model states are used which are expected to be valid in different regimes. In both cases we use simple approximation schemes to obtain numerical results for the ground-state energy which are compared with results of exact diagonalizations of short chains. For both cases we are able to incorporate some of the long-range correlations explicitly, using the so-called full-SUB2 approximation schemes, and this leads to evidence of phase changes at certain points. These are discussed in the light of known and conjectured phase transitions in this system.
In this article, we present new results of high-order coupled cluster method (CCM) calculations, based on a Néel model state with spins aligned in the zzz-direction, for both the ground- and excited-state properties of the spin-half {\it XXZ} model on the linear chain, the square lattice, and the simple cubic lattice. In particular, the high-order CCM formalism is extended to treat the excited states of lattice quantum spin systems for the first time. Completely new results for the excitation energy gap of the spin-half {\it XXZ} model for these lattices are thus determined. These high-order calculations are based on a localised approximation scheme called the LSUBmmm scheme in which we retain all kkk-body correlations defined on all possible locales of mmm adjacent lattice sites (k≤mk \le mk≤m). The ``raw'' CCM LSUBmmm results are seen to provide very good results for the ground-state energy, sublattice magnetisation, and the value of the lowest-lying excitation energy for each of these systems. However, in order to obtain even better results, two types of extrapolation scheme of the LSUBmmm results to the limit m→∞m \to \inftym→∞ (i.e., the exact solution in the thermodynamic limit) are presented. The extrapolated results provide extremely accurate results for the ground- and excited-state properties of these systems across a wide range of values of the anisotropy parameter.