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arXiv:1705.05517

On the boundary conditions for eliminating negative energy states in the infinite square well model

Chyi-Lung Lin

Published May 16, 2017• 0 citations
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Abstract

For a quantum confinement model, the wave function of a particle is zero outside the confined region. Due to this, the negative energy states are, in fact, square integrable. As negative energy states are not physical, we need to impose some boundary conditions in order to avoid these states. For the case of the infinite square well model, we show the possible boundary conditions that avoid the existence of the negative energy states. The well-known boundary condition requiring the wave function be continuous on both sides of the well is one of the boundary conditions that avoids negative energy states. However, there are other types of boundary condition that can also avoid the negative energy states. This shows that there are the different branch of physical systems that can be established on the infinite square well model.

DOI
10.48550/arxiv.1705.05517

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For a quantum confinement model, the wave function of a particle is zero outside the confined region. Due to this, the negative energy states are, in fact, square integrable. As negative energy states are not physical, we need to impose some boundary conditions in order to avoid these states. For the case of the infinite square well model, we show the possible boundary conditions that avoid the existence of the negative energy states. The well-known boundary condition requiring the wave function be continuous on both sides of the well is one of the boundary conditions that avoids negative energy states. However, there are other types of boundary condition that can also avoid the negative energy states. This shows that there are the different branch of physical systems that can be established on the infinite square well model.
One-dimensional particle states are constructed according to orthogonality conditions, without requiring boundary conditions. Free particle states are constructed using Dirac's delta function orthogonality conditions. The states (doublets) depend on two quantum numbers: energy and parity. With the aid of projection operators the particles are confined to a constrained region, in a way similar to the action of an infinite well potential. From the resulting overcomplete basis only the mutually orthogonal states are selected. Four solutions are found, corresponding to different non-commuting Hamiltonians. Their energy eigenstates are labeled with the main quantum number n and parity "+" or "-". The energy eigenvalues are functions of n only. The four cases correspond to different boundary conditions: (I) the wave function vanishes on the boundary, (II) the derivative of the wavefunction vanishes on the boundary,(III) periodic (symmetric) boundary conditions, (IV) periodic (antisymmetric)boundary conditions . Among the four cases, only solution (III) forms a complete basis in the sense that any function in the constrained region, can be expanded with it. By extending the boundaries of the constrained region to infinity, only solution (III) converges uniformly to the free particle states. Orthogonality seems to be a more basic requirement than boundary conditions. By using projection operators, confinement of the particle to a definite region can be achieved in a conceptually simple and unambiguous way, and physical operators can be written so that they act only in the confined region.
The original model of the infinite square well contains a vague notation infinity and therefore results some ambiguities. We investigate to obtain a functional form for the potential energy V(x). This is done by substituting back the original energy eigenstates and eigenvalues into the Schrodinger equation. We then obtain a precise functional form of the V(x). From this reformed model, we show that energy eigenstates and eigenvalues can directly be obtained without the need of imposing boundary condition, Ehrenfest's theorem can directly be confirmed, and ambiguities in the original model can be resolved.
Abstract One hundred years ago, Dirac presented a groundbreaking method for quantizing classical Hamiltonians. Simplicity is one of the virtues of the procedure, but certain classes of problems require special care. Here, we discuss one such class, the quantization of confined systems, with emphasis on the one-dimensional square well. We examine two presentations of the problem. The first presentation restricts the analysis to the interval 0≤x≤L0\le x\le L0≤x≤L . The second presentation considers the entire x axis, but an infinite potential traps the particle in the region 0≤x≤L0\le x\le L0≤x≤L . In contrast with the typical treatment in quantum mechanics textbooks, the first presentation imposes nontrivial boundary conditions. Proper treatment of the problem in the second presentation demands the use of delta functions or distributions.
In this paper, a one-parameter family of Newton’s equivalent Hamiltonians (NEH) for finite square well potential is analyzed in order to obtain bound state energy spectrum and wave functions. For a generic potential, each of the NEH is classically equivalent to one another and to the standard Hamiltonian yielding Newton’s equations. Quantum mechanically, however, they are expected to be different from each other. The Schrödinger’s equation coming from each NEH with finite square well potential is an infinite order differential equation. The matching conditions, therefore, demand the wave functions to be infinitely differentiable at the well boundaries. To handle this, we provide a way to consistently truncate these conditions. It turns out as expected that bound state energy spectrum and wave functions are dependent on the parameter [Formula: see text] which is used to characterize different NEH. As [Formula: see text], the energy spectrum coincides with that from the standard quantum finite square well.
The bound states of a particle confined in a one-dimensional finite square well cannot be solved analytically, since the eigen-energies are determined by transcendental equations. Here, we numerically calculate the bound states and show their non-classical properties, using Wigner's quasi-probability distribution (also called the Wigner functions) in the phase space (x, p). In contrast to the infinite-well case, we find that the Wigner functions spread over the space dimension x, get squeezed along the momentum dimension p, and show negativity outside the well. Negativity in a Wigner function indicates non-classical properties of the bound states.
We extend the standard treatment of the asymmetric infinite square well to include solutions that have zero curvature over part of the well. This type of solution, both within the specific context of the asymmetric infinite square well and within the broader context of bound states of arbitrary piecewise-constant potential energy functions, is not often discussed as part of quantum mechanics texts at any level. We begin by outlining the general mathematical condition in one-dimensional time-independent quantum mechanics for a bound-state wavefunction to have zero curvature over an extended region of space and still be a valid wavefunction. We then briefly review the standard asymmetric infinite square well solutions, focusing on zero-curvature solutions as represented by energy eigenstates in position and momentum space.