arXiv subjects

D. J. J. Farnell

Publications and source records attributed to D. J. J. Farnell.

At least 37 records · Page 2Linked to original sources

arXiv2010

The frustrated spin-1/2 J1-J2 Heisenberg ferromagnet on the square lattice: Exact diagonalization and Coupled-Cluster study

We investigate the ground-state magnetic order of the spin-1/2 J1-J2 Heisenberg model on the square lattice with ferromagnetic nearest-neighbor exchange J1<0 and frustrating antiferromagnetic next-nearest neighbor exchange J2>0. We use the coupled-cluster method to high orders of approximation and Lanczos exact diagonalization of finite lattices of up to N=40 sites in order to calculate the ground-state energy, the spin-spin correlation functions, and the magnetic order parameter. We find that the transition point at which the ferromagnetic ground state disappears is given by J2^{c1}=0.393|J1| (exact diagonalization) and J2^{c1}=0.394|J1| (coupled-cluster method). We compare our results for ferromagnetic J1 with established results for the spin-1/2 J1-J2 Heisenberg model with antiferromagnetic J1. We find that both models (i.e., ferro- and antiferromagnetic J1) behave similarly for large J2, although significant differences between them are observed for J2/|J1| \lesssim 0.6. Although the semiclassical collinear magnetic long-range order breaks down at J2^{c2} \approx 0.6J1 for antiferromagnetic J1, we do not find a similar breakdown of this kind of long-range order until J2 \sim 0.4|J1| for the model with ferromagnetic J1. Unlike the case for antiferromagnetic J1, if an intermediate disordered phase does occur between the phases exhibiting semiclassical collinear stripe order and ferromagnetic order for ferromagnetic J1 then it is likely to be over a very small range below J2 \sim 0.4|J1|.

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arXiv2009

High-Order Coupled Cluster Method (CCM) Formalism 2 -- "Generalised" Expectation Values: Spin-Spin Correlation Functions for Frustrated and Unfrustrated 2D Antiferromagnets

Recent developments of high-order CCM have been to extend existing formalism and codes to $s \ge \frac 12$ for both the ground and excited states. In this article, we describe how "generalised" expectation values for a wide range of one- and two-body spin operators may also be determined using existing the CCM code for the ground state. We present new results for the spin-spin correlation functions of the spin-half square- and triangular-lattice antiferromagnets by using the LSUB$m$ approximation. We show that the absolute values of the spin-spin correlation functions $| < \bf{s}(0).\bf{s}(r) > |$ converge with increasing approximation level for both lattices. We believe that the LSUB$m$ approximation provides reasonable results for the correlation functions for lattice separations roughly of order $r \approx m$ for the square lattice. We compare qualitatively our results for the square lattice to those results of quantum Monte Carlo (QMC) and we see that good correspondence is observed. Indeed as seen by QMC, the spin-spin correlation function initially decays strongly with $|r|$ before becoming constant for larger values of $|r|$. CCM results are also compared to results of exact diagonalisations for both lattices. ED results demonstrate a strong finite-size effects at lattice separations $r=L/2$ (where $N=L \times L$) for both lattices. The behaviour of the correlation function for the triangular lattice is qualitatively similar to that of the square lattice, namely, that it decays strongly at first before becoming constant. This is in keeping with the behaviour of both models, which are believed strongly to be Néel-ordered from approximate studies.

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arXiv2009

High-Order Coupled Cluster Method (CCM) Formalism 1: Ground- and Excited-State Properties of Lattice Quantum Spin Systems with $s >= 1/2$

The coupled cluster method (CCM) is a powerful and widely applied technique of modern-day quantum many-body theory. It has been used with great success in order to understand the properties of quantum magnets at zero temperature. This is due largely to the application of computational techniques that allow the method to be applied to high orders of approximation using localised approximation schemes, e.g., such as the LSUB$m$ scheme. In this article, the high-order CCM formalism for the ground and excited states of quantum magnetic systems are extended to those with spin quantum number $s \ge \frac 12$. Solution strategies for the ket- and bra-state equations are also considered. Aspects of extrapolation of CCM expectation values are discussed and future topics regarding extrapolations are presented.

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arXiv2009

High-Order Coupled Cluster Method Study of Frustrated and Unfrustrated Quantum Magnets in External Magnetic Fields

We apply the coupled cluster method (CCM) in order to study the ground-state properties of the (unfrustrated) square-lattice and (frustrated) triangular-lattice spin-half Heisenberg antiferromagnets in the presence of external magnetic fields. Here we determine and solve the basic CCM equations by using the localised approximation scheme commonly referred to as the `LSUB$m$' approximation scheme and we carry out high-order calculations by using intensive computational methods. We calculate the ground-state energy, the uniform susceptibility, the total (lattice) magnetisation and the local (sublattice) magnetisations as a function of the magnetic field strength. Our results for the lattice magnetisation of the square-lattice case compare well to those results of QMC for all values of the applied external magnetic field. We find a value for magnetic susceptibility of $χ=0.070$ for the square-lattice antiferromagnet, which is also in agreement with the results of other approximate methods (e.g., $χ=0.0669$ via QMC). Our estimate for the range of the extent of the ($M/M_s=$)$\frac 13$ magnetisation plateau for the triangular-lattice antiferromagnet is $1.37< λ< 2.15$, which is in good agreement with results of spin-wave theory ($1.248 < λ< 2.145$) and exact diagonalisations ($1.38 < λ< 2.16$). The CCM value for the in-plane magnetic susceptibility per site is $χ=0.065$, which is below the result of the spin-wave theory (evaluated to order 1/S) of $χ_{SWT}=0.0794$.

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arXiv2009

High-Order Coupled Cluster Method (CCM) Calculations for Quantum Magnets with Valence-Bond Ground States

In this article, we prove that exact representations of dimer and plaquette valence-bond ket ground states for quantum Heisenberg antiferromagnets may be formed via the usual coupled cluster method (CCM) from independent-spin product (e.g. Néel) model states. We show that we are able to provide good results for both the ground-state energy and the sublattice magnetization for dimer and plaquette valence-bond phases within the CCM. As a first example, we investigate the spin-half $J_1$--$J_2$ model for the linear chain, and we show that we are able to reproduce exactly the dimerized ground (ket) state at $J_2/J_1=0.5$. The dimerized phase is stable over a range of values for $J_2/J_1$ around 0.5. We present evidence of symmetry breaking by considering the ket- and bra-state correlation coefficients as a function of $J_2/J_1$. We then consider the Shastry-Sutherland model and demonstrate that the CCM can span the correct ground states in both the Néel and the dimerized phases. Finally, we consider a spin-half system with nearest-neighbor bonds for an underlying lattice corresponding to the magnetic material CaV$_4$O$_9$ (CAVO). We show that we are able to provide excellent results for the ground-state energy in each of the plaquette-ordered, Néel-ordered, and dimerized regimes of this model. The exact plaquette and dimer ground states are reproduced by the CCM ket state in their relevant limits.

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arXiv2009

Magnetic order in a spin-half interpolating square-triangle Heisenberg antiferromagnet

Using the coupled cluster method we study the zero-temperature phase diagram of a spin-half Heisenberg antiferromagnet (HAF), the so-called $J_{1}$--$J_{2}'$ model, defined on an anisotropic 2D lattice. With respect to an underlying square-lattice geometry the model contains antiferromagnetic ($J_{1} > 0$) bonds between nearest neighbors and competing ($J_{2}'>0$) bonds between next-nearest neighbors across only one of the diagonals of each square plaquette, the same diagonal in every square. Considered on an equivalent triangular-lattice geometry the model may be regarded as having two sorts of nearest-neighbor bonds, with $J_{2}' \equiv κJ_{1}$ bonds along parallel chains and $J_{1}$ bonds providing an interchain coupling. Hence, the model interpolates between a spin-half HAF on the square lattice at one extreme ($κ= 0$) and a set of decoupled spin-half chains at the other ($κ\to \infty$), with the spin-half HAF on the triangular lattice in between at $κ= 1$. We find strong evidence that quantum fluctuations favor a first-order transition from quasiclassical Néel order to a quantum helical state at a first critical point at $κ_{c_{1}} = 0.80 \pm 0.01$, by contrast with the corresponding second-order transition between the equivalent classical states at $κ_{\rm cl} = 0.5$. We also find strong evidence for a second critical point at $κ_{c_{2}} = 1.8 \pm 0.4$ where another first-order transition occurs, this time from the quantum helical phase to a collinear stripe-ordered phase. This latter result provides quantitative verification of a recent qualitative prediction of Starykh and Balents [Phys.\ Rev. Lett. {\bf 98}, 077205 (2007)] for the $J_{1}$--$J_{2}'$ model that did not, however, evaluate the corresponding critical point.

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arXiv2006

The Coupled Cluster Method Applied to the {\it XXZ} Model on the Square Lattice

A review of the coupled cluster method (CCM) applied to lattice quantum spin systems is presented here. The CCM formalism is explained and an application to the spin-half {\it XXZ} model on the square lattice is presented. Low orders of approximation are carried out analytically and a high-order CCM formulation is presented. Results for the SUB2 approximation are carried out numerically for SUB2-$m$ and analytically for SUB2. It is found that SUB2-$m$ results converge rapidly to the full SUB2 solution, including new results for the SUB2-$m$ limiting points compared to the SUB2 critical point. Results for the ground-state energy and the sublattice magnetisation are presented. A study of the excitation spectrum of this model at the SUB2 critical point is given. Indeed, the shape of the excitation spectrum at the SUB2 critical point is identical to that predicted by spin-wave theory for the isotropic model, albeit with a multiplicative factor of 1.1672. This result compares very well to results of cumulant series expansions and Monte Carlo simulation that again predict a similar shape for the excitation spectrum, but with multiplicative factors of 1.18 and 1.21$\pm$0.03, respectively. Results for the isotropic Heisenberg model on the square lattice for the spin-one antiferromagnet and the spin-one/spin-half ferrimagnet are also given.

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arXiv2005

High-Order Coupled Cluster Calculations Via Parallel Processing: An Illustration For CaV$_4$O$_9$

The coupled cluster method (CCM) is a method of quantum many-body theory that may provide accurate results for the ground-state properties of lattice quantum spin systems even in the presence of strong frustration and for lattices of arbitrary spatial dimensionality. Here we present a significant extension of the method by introducing a new approach that allows an efficient parallelization of computer codes that carry out ``high-order'' CCM calculations. We find that we are able to extend such CCM calculations by an order of magnitude higher than ever before utilized in a high-order CCM calculation for an antiferromagnet. Furthermore, we use only a relatively modest number of processors, namely, eight. Such very high-order CCM calculations are possible {\it only} by using such a parallelized approach. An illustration of the new approach is presented for the ground-state properties of a highly frustrated two-dimensional magnetic material, CaV$_4$O$_9$. Our best results for the ground-state energy and sublattice magnetization for the pure nearest-neighbor model are given by $E_g/N=-0.5534$ and $M=0.19$, respectively, and we predict that there is no Néel ordering in the region $0.2 \le J_2/J_1 \le 0.7$. These results are shown to be in excellent agreement with the best results of other approximate methods.

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arXiv2005

Coupled Cluster Treatment of the Shastry-Sutherland Antiferromagnet

We consider the zero-temperature properties of the spin-half two-dimensional Shastry-Sutherland antiferromagnet by using a high-order coupled cluster method (CCM) treatment. We find that this model demonstrates various groundstate phases (Néel, magnetically disordered, orthogonal dimer), and we make predictions for the positions of the phase transition points. In particular, we find that orthogonal-dimer state becomes the groundstate at ${J}^{d}_2/J_1 \sim 1.477$. For the critical point $J_2^{c}/J_1$ where the semi-classical Néel order disappears we obtain a significantly lower value than $J_2^{d}/J_1$, namely, ${J}^{c}_2/J_1$ in the range $[1.14, 1.39]$. We therefore conclude that an intermediate phase exists between the \Neel and the dimer phases. An analysis of the energy of a competing spiral phase yields clear evidence that the spiral phase does not become the groundstate for any value of $J_2$. The intermediate phase is therefore magnetically disordered but may exhibit plaquette or columnar dimer ordering.

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arXiv2004

Influence of the spin quantum number $s$ on the zero-temperature phase transition in the square lattice $J$-$J'$ model

We investigate the phase diagram of the Heisenberg antiferromagnet on the square lattice with two different nearest-neighbor bonds $J$ and $J'$ ($J$-$J'$ model) at zero temperature. The model exhibits a quantum phase transition at a critical value $J'_c > J$ between a semi-classically ordered Néel and a magnetically disordered quantum paramagnetic phase of valence-bond type, which is driven by local singlet formation on $J'$ bonds. We study the influence of spin quantum number $s$ on this phase transition by means of a variational mean-field approach, the coupled cluster method, and the Lanczos exact-diagonalization technique. We present evidence that the critical value $J'_c$ increases with growing $s$ according to $J'_c \propto s(s+1)$.

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arXiv2003

High-Order Coupled Cluster Method (CCM) Calculations Via Parallel Processing: An Application To The Kagome Antiferromagnet

A simple ``brute-force'' parallelisation procedure for the computational implementation of high-order coupled cluster method (CCM) calculations is presented here. This approach is investigated and illustrated by an application of high-order CCM to the Heisenberg antiferromagnet on the Kagomé lattice with nearest- and next-nearest-neighbour bonds. Ferromagnetic next-nearest-neighbour bonds are used to stabilise a model state which contains three sublattices in which the spins make angles of 120$^{\circ}$ to each other. Ground-state results for up to approximately 10000 fundamental clusters are presented, and our best estimate for the ground-state energy per spin of the spin-half Kagomé lattice antiferromagnet with only nearest-neighbour bonds is $E_g/N = -0.43104$. We believe that further increases (of at least another order of magnitude) in the number of fundamental clusters might be possible in future by using parallel processing techniques. The extension of high-order CCM calculations in order to consider non-Néel (e.g., dimer solid) model states, simulation of excitation spectra, lattice boson and fermion models, and finite-sized systems is very briefly considered.

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arXiv2003

Coupled Cluster Method Calculations Of Quantum Magnets With Spins Of General Spin Quantum Number

We present a new high-order coupled cluster method (CCM) formalism for the ground states of lattice quantum spin systems for general spin quantum number, $s$. This new ``general-$s$'' formalism is found to be highly suitable for a computational implementation, and the technical details of this implementation are given. To illustrate our new formalism we perform high-order CCM calculations for the one-dimensional spin-half and spin-one antiferromagnetic {\it XXZ} models and for the one-dimensional spin-half/spin-one ferrimagnetic {\it XXZ} model. The results for the ground-state properties of the isotropic points of these systems are seen to be in excellent quantitative agreement with exact results for the special case of the spin-half antiferromagnet and results of density matrix renormalisation group (DMRG) calculations for the other systems. Extrapolated CCM results for the sublattice magnetisation of the spin-half antiferromagnet closely follow the exact Bethe Ansatz solution, which contains an infinite-order phase transition at $Δ=1$. By contrast, extrapolated CCM results for the sublattice magnetisation of the spin-one antiferromagnet using this same scheme are seen to go to zero at $Δ\approx 1.2$, which is in excellent agreement with the value for the onset of the Haldane phase for this model. Results for sublattice magnetisations of the ferrimagnet for both the spin-half and spin-one spins are non-zero and finite across a wide range of $Δ$, up to and including the Heisenberg point at $Δ=1$.

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arXiv2002

Magnetic phases of the mixed-spin $J_1-J_2$ Heisenberg model on a square lattice

We study the zero-temperature phase diagram and the low-energy excitations of a mixed-spin ($S_1>S_2$) $J_1-J_2$ Heisenberg model defined on a square lattice by using a spin-wave analysis, the coupled cluster method, and the Lanczos exact-diagonalization technique. As a function of the frustration parameter $J_2/J_1$ ($ >0$), the phase diagram exhibits a quantized ferrimagnetic phase, a canted spin phase, and a mixed-spin collinear phase. The presented results point towards a strong disordering effect of the frustration and quantum spin fluctuations in the vicinity of the classical spin-flop transition. In the extreme quantum system $(S_1,S_2)=(1,{1/2})$, we find indications of a new quantum spin state in the region $0.46< J_2/J_1<0.5$

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arXiv2001

Quantum Phase Transitions in Spin Systems

We discuss the influence of strong quantum fluctuations on zero-temperature phase transitions in a two-dimensional spin-half Heisenberg system. Using a high-order coupled cluster treatment, we study competition of magnetic bonds with and without frustration. We find that the coupled cluster treatment is able to describe the zero-temperature transitions in a qualitatively correct way, even if frustration is present and other methods such as quantum Monte Carlo fail.

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arXiv2001

Ab Initio Calculations of the Spin-Half XY Model

In this article, the correlated basis-function (CBF) method is applied for the first time to the quantum spin-half {\it XY} model on the linear chain, the square lattice, and the simple cubic lattice. In this treatment of the quantum spin-half {\it XY} model a Jastrow ansatz is utilised to approximate the ground-state wave function. Results for the ground-state energy and the sublattice magnetisation are presented, and evidence that the CBF detects the quantum phase transition point in this model is also presented. The CBF results are compared to previous coupled cluster method (CCM) results for the spin-half {\it XY} model, and the two formalisms are then compared and contrasted.

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arXiv2001

Phase Transition Of The Spin-One Square-Lattice Anisotropic Heisenberg Model

The coupled cluster method (CCM) is applied to the spin-one anisotropic Heisenberg antiferromagnet (HAF) on the square lattice at zero temperature using a new high-order CCM ground-state formalism for general quantum spin number ($s \ge 1/2$). The results presented constitute the first such application of this new formalism, and they are shown to be among the most accurate results for the ground-state energy and sublattice magnetisation of this model as yet determined. We ``track'' the solution to the CCM equations at a given level of approximation with respect to the anisotropy parameter, $Δ$, from the trivial Ising limit ($Δ\to \infty$) down to a critical value $Δ_c$, at which point this solution terminates. This behaviour is associated with a phase transition in the system, and hence a primary result of these high-order CCM calculations is that they provide an accurate and unbiased (i.e., {\it ab initio}) estimation of the position of the quantum phase transition point as a function of the anisotropy parameter. Our result is, namely, that this point occurs at (or slightly below) the isotropic Heisenberg point at $Δ=1$, for this model.

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arXiv2000

Ab Initio Treatments of the Ising Model in a Transverse Field

In this article, new results are presented for the zero-temperature ground-state properties of the spin-half transverse Ising model on various lattices using three different approximate techniques. These are, respectively, the coupled cluster method, the correlated basis function method, and the variational quantum Monte Carlo method. The methods, at different levels of approximation, are used to study the ground-state properties of these systems, and the results are found to be in excellent agreement both with each other and with results of exact calculations for the linear chain and results of exact cumulant series expansions for lattices of higher spatial dimension. The different techniques used are compared and contrasted in the light of these results, and the constructions of the approximate ground-state wave functions are especially discussed.

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arXiv2000

High-Order Coupled Cluster Method Calculations for the Ground- and Excited-State Properties of the Spin-Half XXZ Model

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 $z$-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 LSUB$m$ scheme in which we retain all $k$-body correlations defined on all possible locales of $m$ adjacent lattice sites ($k \le m$). The ``raw'' CCM LSUB$m$ 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 LSUB$m$ results to the limit $m \to \infty$ (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.

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