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Journal of Computational Chemistry

Contracted Schrödinger equation in quantum phase‐space

C. Frishberg, Leon W. Cohen

Published Jul 27, 2017• 1 citation
Publisher

Abstract

The phase space formulation of quantum mechanics is equivalent to standard quantum mechanics where averages are calculated by way of phase space integration as in the case of classical statistical mechanics. We derive the quantum hierarchy equations, often called the contracted Schrödinger equation, in the phase space representation of quantum mechanics which involves quasi-distributions of position and momentum. We use the Wigner distribution for the phase space function and the Moyal phase space eigenvalue formulation to derive the hierarchy. We show that the hierarchy equations in the position, momentum, and position-momentum representations are very similar in structure. © 2017 Wiley Periodicals, Inc.

DOI
10.1002/jcc.24883

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The phase space formulation of quantum mechanics is equivalent to standard quantum mechanics where averages are calculated by way of phase space integration as in the case of classical statistical mechanics. We derive the quantum hierarchy equations, often called the contracted Schrödinger equation, in the phase space representation of quantum mechanics which involves quasi-distributions of position and momentum. We use the Wigner distribution for the phase space function and the Moyal phase space eigenvalue formulation to derive the hierarchy. We show that the hierarchy equations in the position, momentum, and position-momentum representations are very similar in structure. © 2017 Wiley Periodicals, Inc.
We present a phase space formulation of quantum mechanics in the Schrödinger representation and derive the associated Weyl pseudo-differential calculus. We prove that the resulting theory is unitarily equivalent to the standard "configuration space" formulation and show that it allows for a uniform treatment of both pure and mixed quantum states. In the second part of the paper we determine the unitary transformation (and its infinitesimal generator) that maps the phase space Schrödinger representation into another (called Moyal) representation, where the wave function is the cross-Wigner function familiar from deformation quantization. Some features of this representation are studied, namely the associated pseudo-differential calculus and the main spectral and dynamical results. Finally, the relation with deformation quantization is discussed.
The objective of this thesis is to describe the fundamental concepts relating to the reformulation of quantum mechanics in phase space. It is assumed that the interested reader is familiar with the principles and techniques of ordinary quantum mechanics. In classical statistical mechanics the expectation values of physical quantities are calculated as averages over phase space distribution functions. It is possible to obtain a similar procedure in quantum mechanics. However, phase space is a classical concept and thus has no quantum mechanical equivalent, owing to the non-commutability of the operators p and q. A sensible basic requirement for the formulation of quantum mechanics in phase space is a linear one-one mapping between quantum operators and classical functions. This was achieved by the pioneering work of Weyl, Wigner and Moyal. The phase space that they devised we shall call "pseudo phase space". It is completely quantum. The pseudo phase space variables are represented by commuting c-numbers of momentum, p, and position, q; they are the result of applying the Weyl correspondence rule to the operators p and q, respectively. In some ways the pseudo phase space formulation of quantum mechanics appears to return us to an "almost" classical arena, since we dispense with the calculus of non-commuting operators for purely algebraic methods. The pseudo phase space formulation of quantum mechanics is self-contained. That is, there is no need, in principle, to switch to the Schroedinger or Heisenberg pictures when solving physical problems, although it may often be convenient to do so. The classical appearance of the pseudo phase space scheme is especially useful when considering the semi-classical limit of quantum mechanics. In fact, for potentials up to and including the harmonic oscillator the equations represent classical motion. The structure of the thesis is such that it takes the reader steadily through the major concepts of pseudo phase space theory. The mathematical techniques that shall be needed are developed early in Chapter 1. These are used throughout the thesis. This presents the advantage that the reader is not faced with learning new mathematical methods as the thesis proceeds. The pseudo phase space formulation of quantum mechanics as found applications in all areas of mathematical physics. Hence, there is a considerable amount of specialist literature available on the subject. Itis hoped that this thesis serves has an introduction.
We formulate the standard quantum mechanical eigenvalue problem in quantum phase space. The equation obtained involves the c-function that corresponds to the quantum operator. We use the Wigner distribution for the phase space function. We argue that the phase space eigenvalue equation obtained has, in addition to the proper solutions, improper solutions. That is, solutions for which no wave function exists which could generate the distribution. We discuss the conditions for ascertaining whether a position momentum function is a proper phase space distribution. We call these conditions psi-representability conditions, and show that if these conditions are imposed, one extracts the correct phase space eigenfunctions. We also derive the phase space eigenvalue equation for arbitrary phase space distributions functions. © 2017 Wiley Periodicals, Inc.
We postulate a formulation of quantum mechanics which is based solely on a quasi-probability function on the classical phase space. We then show that this formulation is equivalent to the standard formulation, and that the quasi-probability function is exactly analogous to the density matrix of Dirac and von Neumann. We investigate the theory of measurement in this formulation and derive the following remarkable results. As is well known, the correspondence between classical functions of both the position and conjugate momentum and quantum mechanical operators is ambiguous because of noncommutativity. We show that the solution of this correspondence problem is completely equivalent to the solution of the eigenvalue problem. This result enables us to give a constructive method to compute eigenvalues and eigenfunctions.
The problem of quantization in the phase-space formulation of quantum mechanics is considered. An integral equation for the phase-space eigenfunctions is derived which is equivalent to the standard eigenvalue equation for a quantum mechanical operator. A differential form is also given. A variational principle is derived for quasiprobability distributions. It is shown that the expected value of the classical Hamiltonian calculated with a trial quasiprobability distribution will be greater than the ground state energy only if the distribution is chosen from a certain class of functions. The notion of ψ-representability is introduced to classify these functions. They represent distributions which correspond to possible quantum mechanical states. Also, a general relation is given between different distribution functions.