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Quantum Phase Transitions Without Thermodynamic Limits

Brody, D C, Hook, D W, Lane P. Hughston

Published Nov 16, 2005• 21 citations
OpenAlex

Abstract

A new microcanonical equilibrium state is introduced for quantum systems with finite-dimensional state spaces. Equilibrium is characterised by a uniform distribution on a level surface of the expectation value of the Hamiltonian. The distinguishing feature of the proposed equilibrium state is that the corresponding density of states is a continuous function of the energy, and hence thermodynamic functions are well defined for finite quantum systems. The density of states, however, is not in general an analytic function. It is demonstrated that generic quantum systems therefore exhibit second-order (i.e. continuous) phase transitions at finite temperatures.

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Zeitschrift für Naturforschung A•May 1, 1998•5 citations
A new microcanonical equilibrium state is introduced for quantum systems with finite-dimensional state spaces. Equilibrium is characterised by a uniform distribution on a level surface of the expectation value of the Hamiltonian. The distinguishing feature of the proposed equilibrium state is that the corresponding density of states is a continuous function of the energy, and hence thermodynamic functions are well defined for finite quantum systems. The density of states, however, is not in general an analytic function. It is demonstrated that generic quantum systems therefore exhibit second-order (i.e. continuous) phase transitions at finite temperatures.
A new microcanonical equilibrium state is introduced for quantum systems with finite-dimensional state spaces. Equilibrium is characterized by a uniform distribution on a level surface of the expectation value of the Hamiltonian. The distinguishing feature of the proposed equilibrium state is that the corresponding density of states is a continuous function of the energy, and hence thermodynamic functions are well defined for finite quantum systems. The density of states, however, is not in general an analytic function. It is demonstrated that generic quantum systems therefore exhibit second-order phase transitions at finite temperatures.
Abstract We formalize and prove the extension to finite temperature of a class of quantum phase transitions, acting as condensations in the space of states, recently introduced and discussed at zero temperature (Ostilli and Presilla 2021 J. Phys. A: Math. Theor. 54 055005). In details, we find that if, for a quantum system at canonical thermal equilibrium, one can find a partition of its Hilbert space into two subspaces, and , such that, in the thermodynamic limit, dim ℋ cond / dim ℋ → 0 and the free energies of the system restricted to these subspaces cross each other for some value of the Hamiltonian parameters, then, the system undergoes a first-order quantum phase transition driven by those parameters. The proof is based on an exact probabilistic representation of quantum dynamics at an imaginary time identified with the inverse temperature of the system. We also show that the critical surface has universal features at high and low temperatures.
The basic quantity for the description of the statistical properties of physical systems is the density of states or equivalently the microcanonical entropy. Macroscopic quantities of a system in equilibrium can be computed directly from the entropy. Response functions such as the susceptibility are for example related to the curvature of the entropy surface. Interestingly, physical quantities in the microcanonical ensemble show characteristic properties of phase transitions already in finite systems. In this paper we investigate these characteristics for finite Ising systems. The singularities in microcanonical quantities which announce a continuous phase transition in the infinite system are characterised by classical critical exponents. Estimates of the non-classical exponents which emerge only in the thermodynamic limit can nevertheless be obtained by analyzing effective exponents or by applying a microcanonical finite-size scaling theory. This is explicitly demonstrated for two- and three-dimensional Ising systems.
The basic quantity for the description of the statistical properties of physical systems is the density of states or, equivalently, the microcanonical entropy. Macroscopic quantities of a system in equilibrium can be computed directly from the entropy. Response functions such as the susceptibility are related, for example, to the curvature of the entropy surface. Interestingly, physical quantities in the microcanonical ensemble show characteristic properties of phase transitions in finite systems. In this article we investigate these characteristics for finite Ising systems. The singularities in microcanonical quantities, which signal a continuous phase transition in infinite systems, are characterized by classical critical exponents. Estimates of the non-classical exponents which emerge only in the thermodynamic limit can nevertheless be obtained by analysing effective exponents or by applying a microcanonical finite-size scaling theory. This is explicitly demonstrated for two- and three-dimensional Ising systems.
Descriptions of molecular systems usually refer to two distinct theoretical frameworks. On the one hand the quantum pure state, i.e., the wavefunction, of an isolated system is determined to calculate molecular properties and their time evolution according to the unitary Schrödinger equation. On the other hand a mixed state, i.e., a statistical density matrix, is the standard formalism to account for thermal equilibrium, as postulated in the microcanonical quantum statistics. In the present paper an alternative treatment relying on a statistical analysis of the possible wavefunctions of an isolated system is presented. In analogy with the classical ergodic theory, the time evolution of the wavefunction determines the probability distribution in the phase space pertaining to an isolated system. However, this alone cannot account for a well defined thermodynamical description of the system in the macroscopic limit, unless a suitable probability distribution for the quantum constants of motion is introduced. We present a workable formalism assuring the emergence of typical values of thermodynamic functions, such as the internal energy and the entropy, in the large size limit of the system. This allows the identification of macroscopic properties independently of the specific realization of the quantum state. A description of material systems in agreement with equilibrium thermodynamics is then derived without constraints on the physical constituents and interactions of the system. Furthermore, the canonical statistics is recovered in all generality for the reduced density matrix of a subsystem.
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.