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arXiv:1002.2139 · Journal of Physics A Mathematical and Theoretical

On Robin boundary conditions and the Morse potential in quantum mechanics

B. Belchev, Mark A. Walton

Published Feb 8, 2010• 27 citations
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Abstract

The physical origin of Robin boundary conditions is investigated for wavefunctions at an infinite reflecting wall. We consider both Schrödinger and phase-space quantum mechanics (also known as deformation quantization) for this simple example of a contact interaction. A non-relativistic particle moving freely on the half-line is treated as moving on the full line in the presence of an infinite potential wall, realized as a limit of a Morse potential. We show that the wavefunctions for the Morse states can become those for a free particle on the half-line with Robin boundary conditions. However, Dirichlet boundary conditions (standard walls) are obtained unless a mass-dependent fine tuning (to a reflection resonance) is imposed. This phenomenon was already observed for piece-wise flat potentials, so it is not removed by smoothing. We argue that it explains why standard quantum walls are standard. Next we consider the Wigner functions (the symbols of both diagonal and off-diagonal density operator elements) of phase-space quantum mechanics. Taking the (fine-tuned) limit, we show that our Wigner functions do reduce to the expected ones on the half-line. This confirms that the Wigner transform should indeed be unmodified for this contact interaction.

DOI
10.1088/1751-8113/43/8/085301

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The physical origin of Robin boundary conditions is investigated for wavefunctions at an infinite reflecting wall. We consider both Schrödinger and phase-space quantum mechanics (also known as deformation quantization) for this simple example of a contact interaction. A non-relativistic particle moving freely on the half-line is treated as moving on the full line in the presence of an infinite potential wall, realized as a limit of a Morse potential. We show that the wavefunctions for the Morse states can become those for a free particle on the half-line with Robin boundary conditions. However, Dirichlet boundary conditions (standard walls) are obtained unless a mass-dependent fine tuning (to a reflection resonance) is imposed. This phenomenon was already observed for piece-wise flat potentials, so it is not removed by smoothing. We argue that it explains why standard quantum walls are standard. Next we consider the Wigner functions (the symbols of both diagonal and off-diagonal density operator elements) of phase-space quantum mechanics. Taking the (fine-tuned) limit, we show that our Wigner functions do reduce to the expected ones on the half-line. This confirms that the Wigner transform should indeed be unmodified for this contact interaction.
This thesis studies deformation quantization and its application to contact interactions and systems with dissipation. We consider the subtleties related to quantization when contact interactions and boundaries are present. We exploit the idea that discontinuous potentials are idealizations that should be realized as limits of smooth potentials. The Wigner functions are found for the Morse potential and in the proper limit they reduce to the Wigner functions for the infinite wall, for the most general (Robin) boundary conditions. This is possible for a very limited subset of the values of the parameters -- so-called fine tuning is necessary. It explains why Dirichlet boundary conditions are used predominantly. Secondly, we consider deformation quantization in relation to dissipative phenomena. For the damped harmonic oscillator we study a method using a modified noncommutative star product. Within this framework we resolve the non-reality problem with the Wigner function and correct the classical limit.
Quantum mechanics in phase space (or deformation quantization) appears to fail as an autonomous quantum method when infinite potential walls are present. The stationary physical Wigner functions do not satisfy the normal eigen equations, the *-eigen equations, unless an ad hoc boundary potential is added [Dias-Prata]. Alternatively, they satisfy a different, higher-order, ``*-eigen-* equation'', locally, i.e. away from the walls [Kryukov-Walton]. Here we show that this substitute equation can be written in a very simple form, even in the presence of an additional, arbitrary, but regular potential. The more general applicability of the -eigen- equation is then demonstrated. First, using an idea from [Fairlie-Manogue], we extend it to a dynamical equation describing time evolution. We then show that also for general contact interactions, the -eigen- equation is satisfied locally. Specifically, we treat the most general possible (Robin) boundary conditions at an infinite wall, general one-dimensional point interactions, and a finite potential jump. Finally, we examine a smooth potential, that has simple but different expressions for x positive and negative. We find that the -eigen- equation is again satisfied locally. It seems, therefore, that the -eigen- equation is generally relevant to the matching of Wigner functions; it can be solved piece-wise and its solutions then matched.
Robin (or mixed) boundary conditions in quantum mechanics have received considerable attention in the last two decades, in particular, for applications to nanoscale systems. However, their utility has remained obscure to the larger physics community; in fact, one may find extant claims in the literature about the supposed naturalness of the specific Dirichlet (or vanishing) boundary condition. Here we demonstrate that not only are Dirichlet boundary conditions unnatural, but that Robin boundary conditions have utility in the long-wavelength approximation of short-ranged potentials. For illustration, we consider a non-relativistic particle in one dimension under the influence of the multi-step and Morse potential. We derive the scattering and bound states for these potentials and determine the parameters that describe those states in an effective system, namely one in which there is a free particle with a boundary. This method appears to be generically applicable and also generalizable to many other real systems.
In deformation quantization (a.k.a. the Wigner–Weyl–Moyal formulation of quantum mechanics), we consider a single quantum particle moving freely in one dimension, except for the presence of one infinite potential wall. Dias and Prata pointed out that, surprisingly, its stationary-state Wigner function does not obey the naive equation of motion, i.e., the naive stargenvalue (*-genvalue) equation. We review our recent work on this problem that treats the infinite wall as the limit of a Liouville potential. Also included are some new results: (i) we show explicitly that the Wigner-Weyl transform of the usual density matrix is the physical solution, (ii) we prove that an effective-mass treatment of the problem is equivalent to the Liouville one, and (iii) we point out that self-adjointness of the operator Hamiltonian requires a boundary potential, but one apparently different from that proposed by Dias and Prata. PACS Nos.: 03.65.–w, 03.65.Ca, 03.65.Ge
We consider the time-independent Wigner functions of phase-space quantum mechanics (a.k.a. deformation quantization) for a Morse potential. First, we find them by solving the ∗\ast∗-eigenvalue equations, using a method that can be applied to potentials that are polynomial in an exponential. A Mellin transform converts the ∗\ast∗-eigenvalue equations to difference equations, and factorized solutions are found directly for all values of the parameters. The symbols of both diagonal and off-diagonal density operator elements in the energy basis are found this way. The Wigner transforms of the density matrices built from the known wave functions are then shown to confirm the solutions.
We examine the deformation quantization of a single particle moving in one dimension (i) in the presence of an infinite potential wall, (ii) confined by an infinite square well, and (iii) bound by a delta function potential energy. In deformation quantization, considered as an autonomous formulation of quantum mechanics, the Wigner function of stationary states must be found by solving the so-called ∗\\*∗-genvalue (``stargenvalue'') equation for the Hamiltonian. For the cases considered here, this pseudo-differential equation is difficult to solve directly, without an ad hoc modification of the potential. Here we treat the infinite wall as the limit of a solvable exponential potential. Before the limit is taken, the corresponding ∗\\*∗-genvalue equation involves the Wigner function at momenta translated by imaginary amounts. We show that it can be converted to a partial differential equation, however, with a well-defined limit. We demonstrate that the Wigner functions calculated from the standard Schr\\"odinger wave functions satisfy the resulting new equation. Finally, we show how our results may be adapted to allow for the presence of another, non-singular part in the potential.