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Journal of Physics A Mathematical and General

A variational approach for the free energy

J. R. Faleiro Ferreira, N P Silva

Published Dec 21, 1987• 8 citations
Publisher

Abstract

To calculate thermodynamic functions in statistical mechanics the authors propose a new variational approach which has as particular cases the approaches of Bogoliubov, Oguchi and Tsallis-da Silva (1982), but introduces some improvements, mainly in the short-range order effects above the critical temperature. It requires a choice of a trial Hamiltonian that defines an approximate ensemble through which the thermodynamic functions may be calculated. To check the efficiency of their approach they apply it to the ferromagnetic Ising model by using the simplest possible trial Hamiltonian.

DOI
10.1088/0305-4470/20/18/040

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To calculate thermodynamic functions in statistical mechanics the authors propose a new variational approach which has as particular cases the approaches of Bogoliubov, Oguchi and Tsallis-da Silva (1982), but introduces some improvements, mainly in the short-range order effects above the critical temperature. It requires a choice of a trial Hamiltonian that defines an approximate ensemble through which the thermodynamic functions may be calculated. To check the efficiency of their approach they apply it to the ferromagnetic Ising model by using the simplest possible trial Hamiltonian.
Abstract A procedure is developed for obtaining approximate thermodynamic properties of statistical models, based on a well known variational principle for the free energy. The procedure involves the choice of a suitable parametrized trial Hamiltonian which contains some elementary interactions. The free trial Hamiltonian leads to the usual mean‐field approximation. When the trial Hamiltonian includes a certain number of pair interactions only, the results are regained of the constant‐coupling approximation for the Ising model if the number of interacting pairs is conveniently chosen by a comparison with the first few terms of the exact high‐temperature expansion. This procedure is simpler than existing approximations and can be easily generalized. Besides treating the Ising model, some applications are presented to the spin‐1/2 antiferromagnetic Heisenberg model, and to the spin‐1 Heisenberg model with uniaxial anisotropy.
A variational approach based on Bogoliubov inequality for the free energy is employed in order to treat the quantum spin-1 anisotropic ferromagnetic Heisenberg model in the presence of a crystal field. Within the Bogoliubov scheme an improved pair approximation has been used. The temperature-dependent thermodynamic functions have been obtained and provide much better results than the previous simple mean-field scheme. In one dimension, which is still nonintegrable for quantum spin-1, we get the exact results in the classical limit, or near-exact results in the quantum case, for the free energy, magnetization, and quadrupole moment, as well for the transition temperature. In two and three dimensions the corresponding global phase diagrams have been obtained as a function of the parameters of the Hamiltonian. First-order transition lines, second-order transition lines, tricritical and tetracritical points, and critical endpoints have been located through the analysis of the minimum of the Helmholtz free energy and a Landau-like expansion in the approximated free energy. Only first-order quantum transitions have been found at zero temperature. Limiting cases, such as isotropic Heisenberg, Blume-Capel, and Ising models, have been analyzed and compared to previous results obtained from other analytical approaches as well as from Monte Carlo simulations.
By means of a variational calculation, we place an upper bound on the finite-temperature free energy for nuclear systems which can be described by pseudospin Hamiltonians. The trial states are irreducible permutation invariant Gibbs states. The best trial state is the one which minimizes the free energy operator. We compare the upper bound with the numerically computed free energy for the Meshkov-Glick-Lipkin Hamiltonian for various values of nucleon number NNN and nuclear interaction strength VVV. For large NNN and/or $\ensuremath{\beta}(=\frac{1}{\mathrm{kT}})$ the best trial Gibbs state becomes a good approximation to the actual density operator. Somewhat surprisingly, the variational approach reveals the presence of a second order thermodynamic phase transition much more clearly than the numerical computation does, even though the former is only an approximation to the latter.NUCLEAR STRUCTURE Finite-temperature free energy, pseudospin Hamiltonian, variational description and phase transitions, atomic coherent states.
The partition function of the Ising model with NNN spins, written as a functional integral, is approximated by replacing the field ${\ensuremath{\psi}}_{l}$ at the lattice site lll by the root-mean-square value of these fields, and evaluating the integral by a saddle-point method. A phase transition, whose mechanism is mathematically similar to that of the spherical model, is predicted at a temperature lower than the Weiss critical temperature. After parametrizing the mean-square field, one may apply a general variational principle to choose the parameters which minimize the difference between the approximate free energy and the exact Ising-model free energy. This optimum choice leads to the Horwitz-Callen theory.