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Zeitschrift für Naturforschung A

Thermodynamic Formalism and Phase Transitions of Generalized Mean-Field Quantum Lattice Models

Thomas Gerisch, Alfred Rieckers, H.-J. Volkert

Published May 1, 1998• 5 citations
Publisher

Abstract

The general structure of thermodynamic equilibrium states for a class of quantum mechanical (multi-lattice) systems is elaborated, combining quantum statistical and thermodynamical methods. The quantum statistical formulation is performed in terms of recent operator algebraic concepts emphasizing the role of the permutation symmetry due to homogeneous coarse graining and employing the internal symmetries. The variational principle of the free energy functional is derived, which determines together with the symmetries the general form of the limiting Gibbs states in terms of their central decomposition. The limiting minimal free energy density and its possible equilibrium states are analyzed on various levels of the description by means of convex analysis, where the Fenchel transforms of the free energies provide entropy like potentials. On the thermodynamic level a modified entropy surface is obtained, which specifies only in combination with its concave envelope the regions of pure and mixed phase states. The symmetry properties of a certain model allow to specify the (non-) differentiability of the minimal free energy density. A characterization and classification of phase transitions in terms of quantum statistical equilibrium states is proposed, and the connection to the Landau theory is established demonstrating that the latter implies a (continuous) deformation of the sets of equilibrium states along a canonically given curve.

DOI
10.1515/zna-1998-0517

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The general structure of thermodynamic equilibrium states for a class of quantum mechanical (multi-lattice) systems is elaborated, combining quantum statistical and thermodynamical methods. The quantum statistical formulation is performed in terms of recent operator algebraic concepts emphasizing the role of the permutation symmetry due to homogeneous coarse graining and employing the internal symmetries. The variational principle of the free energy functional is derived, which determines together with the symmetries the general form of the limiting Gibbs states in terms of their central decomposition. The limiting minimal free energy density and its possible equilibrium states are analyzed on various levels of the description by means of convex analysis, where the Fenchel transforms of the free energies provide entropy like potentials. On the thermodynamic level a modified entropy surface is obtained, which specifies only in combination with its concave envelope the regions of pure and mixed phase states. The symmetry properties of a certain model allow to specify the (non-) differentiability of the minimal free energy density. A characterization and classification of phase transitions in terms of quantum statistical equilibrium states is proposed, and the connection to the Landau theory is established demonstrating that the latter implies a (continuous) deformation of the sets of equilibrium states along a canonically given curve.
Abstract The quantum statistical frame for infinite multi-lattice spin systems is introduced. The thermodynamic functionals specific internal energy, entropy and free energy are shown to exist on the set of permutation invariant states for polynomial mean field interactions by direct estimation methods. Their dependence on the relative sizes of the sublattice systems is made explicit. The set of homogeneous minimal free energy states is shown to be a Bauer simplex which contains all limiting Gibbs states. For the extremal minimal free energy states the self-consistency equations are derived.
The general formalism which connects quantum statistical and thermodynamical phase structures, developed previously, is applied here to a class of FCC-multi-lattice systems with four sublattices. A careful treatment of the symmetries gives insights into the origins of the rich phase structure. Arguments for the existence of the limiting Gibbs states are provided. A microscopic foundation of the Landau scenario for phase transitions, which predicts the active directions and the order parameters, is formulated for the considered models.
A system composed of identical spins and described by a quantum mechanical pure state is analyzed within the statistical framework presented in Part I of this work. We explicitly derive the typical values of the entropy, of the energy, and of the equilibrium reduced density matrix of a subsystem for the two different statistics introduced in Part I. In order to analyze their consistency with thermodynamics, these quantities of interest are evaluated in the limit of large number of components of the isolated system. The main results can be summarized as follows: typical values of the entropy and of the equilibrium reduced density matrix as functions of the internal energy in the fixed expectation energy ensemble do not satisfy the requirement of thermodynamics. On the contrary, the thermodynamical description is recovered from the random pure state ensemble (RPSE), provided that one considers systems large enough. The thermodynamic limit of the considered properties for the spin system reveals a number of important features. First canonical statistics (and thus, canonical typicality as long as the fluctuations around the average value are small) emerges without the need of assuming the microcanonical space for the global pure state. Moreover, we rigorously prove (i) the equivalence of the "global temperature," derived from the entropy equation of state, with the "local temperature" determining the canonical state of the subsystems; and (ii) the equivalence between the RPSE typical entropy and the canonical entropy for the overall system.
We derive a systematic approach to the thermodynamics of quantum systems based on the underlying symmetry groups. We first show that the entropy of a system can be described in terms of group-theoretical quantities that are largely independent of the details of its density matrix. We then apply our technique to generic N identical interacting d-level quantum systems. Using permutation invariance, we find that, for large N, the entropy displays a universal asymptotic behavior in terms of a function s(x) that is completely independent of the microscopic details of the model, but depends only on the size of the irreducible representations of the permutation group S_{N}. In turn, the equilibrium state of the system and macroscopic fluctuations around it are shown to satisfy a large deviation principle with a rate function f(x)=e(x)-β^{-1}s(x), where e(x) only depends on the ground state energy of particular subspaces determined by group representation theory, and β is the inverse temperature. We apply our theory to the transverse-field Curie-Weiss model, a minimal model of phase transition exhibiting an interplay of thermal and quantum fluctuations.
Phase transitions for an open system consisting of an ensemble of interacting quantum subsystems with discrete spectrum are studied in the mean-field approximation. In the considered model, the change of an internal symmetry of a thermodynamic system upon the second-order phase transition is due to changing symmetry of distribution of charge/spin density inside each quantum subsystem. The latter can be caused by either splitting of one of lowest degenerated energy level or closing a gap between the levels and appearance of avoided crossing. The effect of external parameters (pressure, field, composition, etc.) results in direct change of internal control parameters: level spacing and/or the strength of interaction between adjacent quantum subsystems. Considering a simplest case of the two-level quantum subsystems, expressions for the free energy as a function of the internal control parameters were obtained in analytical form. The behavior of the heat capacity and susceptibility for different regions of the low-temperature phase diagram including the area of quantum fluctuations was determined.
We build a framework for the thermodynamics of macroscopic quantum systems. In contrast with approaches requiring access to the full density matrix, our framework relies on a coarse-grained description, based on measurement statistics of a few observables. When these observables commute, the outcomes define classical macrostates whose entropy is quantified by observational entropy, accounting for uncertainty about both the macrostate and the microstate within it. We extend this notion to non-commuting observables forming a subalgebra of the operator space, and use Jaynes' principle to define an algebra-dependent entropy interpolating between von Neumann and observational entropies. Given initial and final measurement sets, connected by internal and/or environment-induced dynamics, we derive a second law for the coarse-grained dynamics. Unlike formulations based on von Neumann entropy, our inequality captures irreversibility from both non-unitary environment-induced dynamics and internal equilibration. It takes the usual form of a positive entropy production when the system is initially at internal equilibrium, while correction terms capture nonequilibrium resources ignored by the coarse-graining. We also derive fluctuation theorems for coarse-grained thermodynamic quantities. Along a quasi-static path of measurement schemes, we identify quantum macroscopic notions of work and heat fulfilling the first and second laws, including an additional work contribution from manipulating the algebra to which the system is confined, through external constraints or quantum measurement backaction. Finally, we apply our framework to examples illustrating the impact of varying the coarse-graining scheme. Our approach unifies macroscopic and stochastic thermodynamics in a genuinely quantum framework, laying the basis for a versatile, experimentally friendly toolbox to analyze complex quantum dynamics.