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Physical Review E

Generalized boundary conditions for periodic lattice systems: Application to the two-dimensional Ising model on a square lattice

I. Etxebarria, Luis Elcoro, Juan Manuel Perez-Mato

Published Dec 23, 2004• 12 citations
Publisher

Abstract

We show that the thermal properties of periodic lattice systems can be approximated to that of a finite cluster with appropriate boundary conditions which include a modified Hamiltonian for the boundary variables. Imposing lattice invariance on the correlation of the local site variables is sufficient to obtain the free parameters of the boundary Hamiltonian. The degree of accuracy of the calculation depends on the interaction range allowed in the boundary Hamiltonian and the range up to which the correlation of the site variables are made lattice invariant. The Bethe approximation can be considered a trivial case of this general method for clusters of one lattice site. The reliability of the method is demonstrated with the results obtained for the two-dimensional Ising model, where a cluster of four spins and invariance conditions up to second neighbors is sufficient to reproduce some nonuniversal thermal properties of the model with an accuracy comparable or better than other more complex numerical methods.

DOI
10.1103/physreve.70.066133

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We show that the thermal properties of periodic lattice systems can be approximated to that of a finite cluster with appropriate boundary conditions which include a modified Hamiltonian for the boundary variables. Imposing lattice invariance on the correlation of the local site variables is sufficient to obtain the free parameters of the boundary Hamiltonian. The degree of accuracy of the calculation depends on the interaction range allowed in the boundary Hamiltonian and the range up to which the correlation of the site variables are made lattice invariant. The Bethe approximation can be considered a trivial case of this general method for clusters of one lattice site. The reliability of the method is demonstrated with the results obtained for the two-dimensional Ising model, where a cluster of four spins and invariance conditions up to second neighbors is sufficient to reproduce some nonuniversal thermal properties of the model with an accuracy comparable or better than other more complex numerical methods.
This thesis is concerned with the finite lattice study of spin models. The underlying theme in Parts I and II is the exploitation of Bethe ansatz equations to provide finite lattice data well beyond the range normally available. In Part I the Bethe ansatz equations for eigenvalues of the eight-vertex model are solved numerically to yield mass gap data on infinitely long strips of up to 512 sites in width. The finite-size corrections, at criticality, to the free energy per site and polarization gap are found to agree with recent studies of the XXZ spin chain. The leading corrections to the finite-size scaling estimates of the critical line and thermal exponent are also found, providing an explanation of the poor convergence seen in earlier studies. Away from criticality, the linear scaling fields are derived exactly in the full parameter space of the spin system, allowing a thorough test of a recently proposed method of extracting linear scaling fields and related exponents from finite lattice data. In Part II, the numerical solutions of the Bethe ansatz equations for the eigen-energies of the XXZ Hamiltonian on very large chains are used to identify, via conformal invariance, the scaling dimensions of various two-dimensional models. With periodic boundary conditions, eight-vertex and Gaussian model operators are found. The scaling dimensions of the Ashkm-Teller and Potts models are obtained by the exact relating of eigenstates of their quantum Hamiltonians to those of the XXZ chain with modified boundary conditions. Eigenstates of the Ashkin-Teller and Potts models with free boundaries are also obtained, allowing an examination of their critical surface properties. In Part HI the critical behaviour of an Ising model with competing firstand third- nearest neighbour interactions on the square lattice is investigated using the finite lattice method. In the ferromagnetic region, the phase boundary is located with an accuracy at least equal to that of alternative methods. In the antiphase region, distinctive structure in the finite lattice estimators is found over an extended temperature range. However, the nature of the transition remains unclear.
For generalized 2D Ising model in an external magnetic field with the interaction of nearest neighbors, next nearest neighbors, all kinds of triple interactions and the quadruple interaction the formulas for finding free energy per lattice site in the thermodynamic limit were derived on a certain set of exact disordered solutions depending on seven parameters. Lattice models are considered with boundary conditions with a shift (similar to helical ones), and with cyclic closure of the set of all points in natural ordering. The elementary transfer matrix with nonnegative matrix elements are constructed. On the set of disorder solutions the largest eigenvalue of the transfer matrix is constant for every size of considering planar lattice, and, in particular, in the thermodynamic limit. Free energy per lattice site in the thermodynamic limit is expressed through the natural logarithm of the largest eigenvalue of transfer matrix. This largest eigenvalue can be found for a special form of eigenvector with positive components. The numerical example show the existence of nontrivial solutions of the resulting systems of equations. The system of equations and the value of free energy in the thermodynamic limit will remain the same for 2D generalized Ising models with Hamiltonians, in which the values of two (out of four) neighboring maximal spins in the natural ordering are replaced by the values of the spins at any other two lattice points adjacent in the natural ordering, this significantly expands the set of models having disordered exact solutions. The high degree of symmetry and inductive construction of the components of the eigenvectors, which disappear when going beyond the framework of the obtained set of exact solutions, is an occasion to search for phase transitions in the vicinity of this set of disordered solutions.
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This thesis addresses the question of a strongly interacting many-body problem: the Hubbard model on one- and two-dimensional lattices. The technique employed is the small-cluster method wherein the full many-body Hamiltonian for finite clusters with periodic boundary conditions (PBC's) is solved exactly. We first apply this technique to an extended one-dimensional chain and a two-dimensional square-lattice Hubbard model. We then construct a two-dimensional overlayer/substrate Hubbard model with first- and second-nearest-neighbor hopping, on-site and nearest-neighbor interactions, and overlayer-site orbital energy. The ground-state properties are investigated and discussed in a many-body picture.
An alternative to periodic boundary conditions is developed and tested in Monte Carlo simulations of the two- and three-dimensional Ising models. The boundary conditions are based on a mean-field approach that incorporates consistency constraints for the magnetization and correlations between nearest neighbors by means of an effective field and an extra coupling between nearest neighbors at the boundary of the simulation box. During the simulation the self-consistent equations are solved, and statistics are accumulated to obtain thermodynamic averages. In comparison with the standard periodic boundary conditions the method gives a more accurate estimation of nonuniversal magnitudes, such as the transition temperature and the behavior of the magnetization, but it cannot compete with the accuracy of other strategies such as finite-size scaling theory or Monte Carlo renormalization group to obtain critical exponents.