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arXiv:quant-ph/0508004 · Journal of Physics A Mathematical and General

Solvable model of quantum microcanonical states

Carl M. Bender, Dorje C. Brody, Daniel W. Hook

Published Sep 7, 2005• 24 citations

Abstract

This letter examines the consequences of a recently proposed modification of the postulate of equal a priori probability in quantum statistical mechanics. This modification, called the quantum microcanonical postulate (QMP), asserts that for a system in microcanonical equilibrium all pure quantum states having the same energy expectation value are realized with equal probability. A simple model of a quantum system that obeys the QMP and that has a nondegenerate spectrum with equally spaced energy eigenvalues is studied. This model admits a closed-form expression for the density of states in terms of the energy eigenvalues. It is shown that in the limit as the number of energy levels approaches infinity, the expression for the density of states converges to a δ function centred at the intermediate value ( E max + E min )/2 of the energy. Determining this limit requires an elaborate asymptotic study of an infinite sum whose terms alternate in sign.

DOI: 10.1088/0305-4470/38/38/l01

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This letter examines the consequences of a recently proposed modification of the postulate of equal a priori probability in quantum statistical mechanics. This modification, called the quantum microcanonical postulate (QMP), asserts that for a system in microcanonical equilibrium all pure quantum states having the same energy expectation value are realized with equal probability. A simple model of a quantum system that obeys the QMP and that has a nondegenerate spectrum with equally spaced energy eigenvalues is studied. This model admits a closed-form expression for the density of states in terms of the energy eigenvalues. It is shown that in the limit as the number of energy levels approaches infinity, the expression for the density of states converges to a δ function centred at the intermediate value ( E max + E min )/2 of the energy. Determining this limit requires an elaborate asymptotic study of an infinite sum whose terms alternate in sign.

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 infinite-volume limit of thermodynamic functions calculated in the quantum microcanonical ensemble is shown to exist for a fairly wide class of spin systems and quantum gases. The entropy is set equal to the logarithm of the number of eigenstates in an energy interval which increases linearly with the size of the system, but is otherwise arbitrary. The limiting entropy per unit volume agrees with that calculated in the canonical formalism, and possesses certain convexity properties required for thermodynamic stability. A precise criterion, in terms of the energy spectra of large systems, is given for determining the limit of the thermodynamic entropy as the temperature approaches zero. This is not determined by the degeneracy of the ground state, contrary to the discussion of the ``third law of thermodynamics'' found in some textbooks.

We propose a new approach to justify the use of the microcanonical ensemble for isolated macroscopic quantum systems. Since there are huge number of independent observables in a macroscopic system, we cannot see all of them. Actually what we observe can be written in a rather simple combination of local observables. Considering this limitation, we show that almost all states in a energy shell are practically indistinguishable from one another, and hence from the microcanonical ensemble. In particular, the expectation value of a macroscopic observable is very close to its microcanonical ensemble average for almost all states.

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.