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Physical Review

New Quantum-Mechanical Representation

E. C. McIrvine, A. W. Overhauser

Published Sep 15, 1959• 18 citations
Publisher

Abstract

The superlattice representation is described. This representation provides occupation probabilities which form a well-defined non-negative definite analog of the phase space density. The superlattice basis functions are orthonormal wave packets characterized in general by three parameters: a band index, a wave vector, and a superlattice position vector. The crystal momentum and position are automatically coarse-grained so as to satisfy the Heisenberg uncertainty principle. The Bloch and Wannier representations are special cases of the superlattice representation for particular choices of the superlattice parameter. Joint functions of position and momentum, such as the local current density, can be represented as the expectation value of Hermitian operators through the use of this representation.

DOI
10.1103/physrev.115.1531

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The superlattice representation is described. This representation provides occupation probabilities which form a well-defined non-negative definite analog of the phase space density. The superlattice basis functions are orthonormal wave packets characterized in general by three parameters: a band index, a wave vector, and a superlattice position vector. The crystal momentum and position are automatically coarse-grained so as to satisfy the Heisenberg uncertainty principle. The Bloch and Wannier representations are special cases of the superlattice representation for particular choices of the superlattice parameter. Joint functions of position and momentum, such as the local current density, can be represented as the expectation value of Hermitian operators through the use of this representation.
A quantum mechanical representation suitable for studying the time evolution of quantum densities in phase space is proposed and examined in detail. This representation on ℒ2 (2) phase space is based on definitions of the operators P̂ and Q̂ in phase space that satisfy various correspondences for the Liouville equation in classical and quantum phase space, as well as quantum position and momentum ℒ2 (1) spaces. The definitions presented here, P̂=p/2−iℏ∂/∂q and Q̂=q/2+iℏ∂/∂p, are related to definitions that have been recently proposed [J. Chem. Phys. 93, 8862 (1990)]. The resulting quantum phase space representation shares many of the mathematical properties of usual representations in coordinate and momentum spaces. Within this representation, time evolution equations for complex-valued functions (wave functions) and their square magnitudes (distribution functions) are derived, and it is shown that the coordinate and momentum space time evolution equations can be recovered by a simple Fourier projection. The phase space quantum probability conservation equation obtained is a good illustration of the quantization rule that requires one to replace the classical Poisson bracket between the Hamiltonian and the probability density with the quantum commutator between the corresponding operators. The possible classical analogs to quantum probabilities densities are also considered and some of the present results are illustrated for the dynamics of the coherent state.
At the quantum scale, objects such as fundamental particles, atoms, and molecules are modeled as localized wavepackets rather than concrete objects. As such, some quantities that are well-defined at our human scale physics instead become uncertain. For instance, quantum objects do not have a precise position, and instead their position is understood probabilistically and we look to the expected, or average, value of the position. Another quirk of quantum mechanics is that quantities such as position and momentum become operators that act on functions, similar to matrices acting on vectors. As such, quantities that may have commuted classically may not at the quantum level. For instance, position (x) and momentum (p) commute in classical physics (xp = px), but they do not commute at the quantum level (xp ≠ px). For noncommuting operators A and B, the uncertainty principle qualitatively describes how well one can know A and B simultaneously: the more certain one is of the value of A, the less one knows the value B and vice versa. The standard example is that of position and momentum: the Heisenberg uncertainty principle states that the more certain one is of the position of a quantum object, the more uncertain one is about its momentum. The classic uncertainty principles between noncommuting operators are those of position and momentum, the z and x or y components of angular momentum, and number and phase operators. These operators are very rigid and do not provide easy generalization to more general operators. In this project, we used an infinite matrix representation to analyze the uncertainty principle underlying position and momentum which allows for broader generalization. The biggest component of this project was determining eigenvalues of infinite banded matrices which was aided by the use of the mathematical software Mathematica.
A phase space representation is defined for quantum mechanical state functions. General requirements of quantum mechanics and some additional, very reasonable restrictions lead to a representation that is uniquely determined apart from a scaling. With one choice of this scaling, the representation is equivalent to that of Bargmann, although different aspects are emphasized here. Equivalence between position and momentum representations leads to a phase space representation that is invariant to, or at most rescaled by, Fourier transform. Phase space equivalents of some common functions are presented including Cartesian Gaussian basis functions and the hydrogen atom ground state function.
The eigenvalues and eigenvectors of a normalized gaussian operator do not seem to have been previously considered. I solve this problem for 1-dimensional translational systems. I also address the question as to whether a gaussian operator is a density operator. To answer that question, it is first necessary to be sure what conditions must be satisfied, so a short review of density operators is given. Since position and momentum do not commute in quantum mechanics, it is useful to start with the consequences of the noncommutation, which is generally the Schrödinger-Robertson uncertainty relation, which is also briefly reviewed. It is found that the question of whether a gaussian operator is a density operator is directly tied to this uncertainty relation. Since the Wigner function is the phase space representation of a translational density operator, it is natural to consider the gaussian phase space function associated with a gaussian operator and to compare the phase space and operator properties. Throughout such discussions, the independent parameters in these functions are the first and second moments of position and momentum. The application of this formalism to the free translation and spreading of a gaussian packet is given and shows the formal similarity between classical and quantum behavior, whereas the literature standardly only considers the pure state case (equivalent to a single wavefunction).
In Paper I of this investigation a new calculus for functions of noncommuting operators was developed, based on the notion of mapping of operators onto ccc-number functions. With the help of this calculus, a general theory is formulated, in the present paper, of phase-space representation of quantum-mechanical systems. It is shown that there is a whole class of such representations, one associated with each type of mapping, the simplest one being the well-known representation due to Weyl. For each representation, the quantum-mechanical expectation value of an operator is found to be expressible in the form of a phase-space average of classical statistical mechanics. The phase-space distribution functions are, however, not true probabilities, in general. The phase-space forms of the main quantum-mechanical equations of motion are obtained and are found to have the form of a generalized Liouville equation. The phase-space form of the Bloch equation for the density operator of a quantum system in thermal equilibrium is also derived. The generalized characteristic functions of boson systems are defined and their main properties are studied. The equations of motion for the characteristic functions are also derived. As an illustration of the theory, a generalized stochastic description of a quantized electromagnetic field is obtained.