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arXiv:2007.07264 · SciPost Physics

Quantum eigenstates from classical Gibbs distributions

Pieter W. Claeys, Anatoli Polkovnikov

Published Jan 22, 2021• 9 citations

Abstract

We discuss how the language of wave functions (state vectors) and associated non-commuting Hermitian operators naturally emerges from classical mechanics by applying the inverse Wigner-Weyl transform to the phase space probability distribution and observables. In this language, the Schr"odinger equation follows from the Liouville equation, with \hbar ℏ now a free parameter. Classical stationary distributions can be represented as sums over stationary states with discrete (quantized) energies, where these states directly correspond to quantum eigenstates. Interestingly, it is now classical mechanics which allows for apparent negative probabilities to occupy eigenstates, dual to the negative probabilities in Wigner’s quasiprobability distribution. These negative probabilities are shown to disappear when allowing sufficient uncertainty in the classical distributions. We show that this correspondence is particularly pronounced for canonical Gibbs ensembles, where classical eigenstates satisfy an integral eigenvalue equation that reduces to the Schr"odinger equation in a saddle-point approximation controlled by the inverse temperature. We illustrate this correspondence by showing that some paradigmatic examples such as tunneling, band structures, Berry phases, Landau levels, level statistics and quantum eigenstates in chaotic potentials can be reproduced to a surprising precision from a classical Gibbs ensemble, without any reference to quantum mechanics and with all parameters (including \hbar ℏ ) on the order of unity.

DOI: 10.21468/scipostphys.10.1.014

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Classical mechanics, in the Koopman-von Neumann formulation, is described in Hilbert space. It is shown here that classical canonical transformations are generated by Hermitian operators that are in general noncommutative. This naturally brings about uncertainty relations inherent in classical mechanics, for example between position and the generator of space translations, between momentum and the generator of momentum translations, and between dynamical time and the Liouvillian, to name a few. Further, it is shown that the Wigner representation produces a quasi-probability distribution that can take on negative values. Thus, two of the hallmark features of quantum mechanics are reproduced, and become apparent, in a Hilbert-space formulation of classical mechanics.

This thesis describes quantum mechanics in the phase space formulation. We introduce quantization and in particular the Weyl quantization. We study a general class of phase space distribution functions on phase space. The Wigner distribution function is one such distribution function. The Wigner distribution function in general attains negative values and thus can not be interpreted as a real probability density, as opposed to for example the Husimi distribution function. The Husimi distribution however does not yield the correct marginal distribution functions known from quantum mechanics. Properties of the Wigner and Husimi distribution function are studied to more extent. We calculate the Wigner and Husimi distribution function for the energy eigenstates of a particle trapped in a box. We then look at the semi classical limit for this example. The time evolution of Wigner functions are studied by making use of the Moyal bracket. The Moyal bracket and the Poisson bracket are compared in the classical limit. The phase space formulation of quantum mechanics has as advantage that classical concepts can be studied and compared to quantum mechanics. For certain quantum mechanical systems the time evolution of Wigner distribution functions becomes equivalent to the classical time evolution stated in the exact Egerov theorem. Another advantage of using Wigner functions is when one is interested in systems involving mixed states. A disadvantage of the phase space formulation is that for most problems it quickly loses its simplicity and becomes hard to calculate.

The review of new formulation of conventional quantum mechanics where the quantum states are identified with probability distributions is presented. The invertible map of density operators and wave functions onto the probability distributions describing the quantum states in quantum mechanics is constructed both for systems with continuous variables and systems with discrete variables by using the Born's rule and recently suggested method of dequantizer-quantizer operators. Examples of discussed probability representations of qubits (spin-1/2, two-level atoms), harmonic oscillator and free particle are studied in detail. Schrödinger and von Neumann equations, as well as equations for the evolution of open systems, are written in the form of linear classical-like equations for the probability distributions determining the quantum system states. Relations to phase-space representation of quantum states (Wigner functions) with quantum tomography and classical mechanics are elucidated.

We extend the Wigner-Weyl-Moyal phase-space formulation of quantum mechanics to general curved configuration spaces. The underlying phase space is based on the chosen coordinates of the manifold and their canonically conjugate momenta. The resulting Wigner function displays the axioms of a quasiprobability distribution, and any Weyl-ordered operator gets associated with the corresponding phase-space function, even in the absence of continuous symmetries. The corresponding quantum Liouville equation reduces to the classical curved space Liouville equation in the semiclassical limit. We demonstrate the formalism for a point particle moving on two-dimensional manifolds, such as a paraboloid or the surface of a sphere. The latter clarifies the treatment of compact coordinate spaces, as well as the relation of the presented phase-space representation to symmetry groups of the configuration space.

The study of quantum statistical mechanics begins with a review of the basic principles of quantum mechanics. Schrödinger’s equation is introduced and Eigenstates (or stationary states) are defined. Model probability for quantum statistics is assumed to have a uniform distribution in phases. Wave functions for many-body systems are defined. The density matrix is introduced. The Planck entropy and the microcanonical ensemble are defined. The differences between classical and quantum statistical mechanics are all based on the differing concepts of a microscopic ‘state’. While the classical microscopic state (specified by a point in phase space) determines the exact position and momentum of every particle, the quantum mechanical state determines neither; quantum states can only provide probability distributions for observable quantities.

Abstract This chapter focuses on Liouville’s theorem and classical statistical mechanics, deriving the classical propagator. The terms ‘phase space volume element’ and ‘Liouville operator’ are defined and an n-particle phase space probability density function is constructed to derive the Liouville equation. This is deconstructed into the BBGKY hierarchy, and radial distribution functions are used to develop n-body correlation functions. Koopman–von Neumann theory is investigated as a classical wavefunction approach. The chapter develops an operatorial mechanics based on classical Hilbert space, and discusses the de Broglie–Bohm formulation of quantum mechanics. Partition functions, ensemble averages and the virial theorem of Clausius are defined and Poincaré’s recurrence theorem, the Gibbs H-theorem and the Gibbs paradox are discussed. The chapter also discusses commuting observables, phase–amplitude decoupling, microcanonical ensembles, canonical ensembles, grand canonical ensembles, the Boltzmann factor, Mayer–Montroll cluster expansion and the equipartition theorem and investigates symplectic integrators, focusing on molecular dynamics.