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arXiv:2403.13857 · Revista Mexicana de Física E

Simulation of Gaussian wave packets used to illustrate elementary quantum mechanics scenarios

Francisco Guzman-Cajica, Francisco S. Guzmán

Published Jul 1, 2024• 0 citations
arXivHTMLPDF

Abstract

In this paper we numerically solve the time dependent Schrödinger equation for scenarios using wave packets. These examples include the free wave packet, which we use to show the difference between group and phase velocities, the packet in a harmonic oscillator potential with non-trivial initial conditions in one and two dimensions, which is compared with their classical analogs to show how Ehrenfest theorem holds. We also include simulations of the diffraction through the single and double slit potentials, the refraction with a step potential and the dispersion by a central potential. The aim of this paper is to illustrate with simulations, nowadays easy to implement, scenarios that can help explaining the basics of the wave-particle duality.

DOI
10.31349/revmexfise.21.020219

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In this paper we numerically solve the time dependent Schrödinger equation for scenarios using wave packets. These examples include the free wave packet, which we use to show the difference between group and phase velocities, the packet in a harmonic oscillator potential with non-trivial initial conditions in one and two dimensions, which is compared with their classical analogs to show how Ehrenfest theorem holds. We also include simulations of the diffraction through the single and double slit potentials, the refraction with a step potential and the dispersion by a central potential. The aim of this paper is to illustrate with simulations, nowadays easy to implement, scenarios that can help explaining the basics of the wave-particle duality.
We consider time-dependent Gaussian wave packet solutions of the Schrödinger equation, with arbitrary initial central position, x 0 , and momentum, p 0 , for an otherwise free particle, but with an infinite wall at x = 0, so-called bouncing wave packets . We show how difference or mirror solutions of the form ψ( x , t ) − ψ(− x , t ) can, in this case, be normalized exactly, allowing for the evaluation of a number of time-dependent expectation values and other quantities in closed form. For example, we calculate ⟨ p 2 ⟩ t explicitly which illustrates how the free-particle kinetic (and hence total energy) is affected by the presence of the distant boundary. We also discuss the time dependence of the expectation values of position, ⟨ x ⟩ t , and momentum, ⟨ p ⟩ t , and their relation to the impulsive force during the `collision' with the wall. Finally, the x 0 , p 0 → 0 limit is shown to reduce a special case of a non-standard free-particle Gaussian solution. The addition of this example to the literature then expands of the relatively small number of Gaussian solutions to quantum mechanical problems with familiar classical analogs (free particle, uniform acceleration, harmonic oscillator, unstable oscillator, and uniform magnetic field) available in closed form.
The evolution of the free-particle wave function in one dimension is the same as scalar Fresnel diffraction from a one-dimensional structure. Quantum mechanics courses often explore the propagation of Gaussian wave packets, but the diffractionlike mathematics is sufficiently tractable to investigate the propagation of other wave packets, both numerically and analytically. More importantly, the diffraction analogy facilitates the development of an intuitive understanding of the role that the initial phase plays in free-particle wave packet evolution. This article considers some of the effects of the initial phase function on the subsequent evolution of free-particle wave packets in the position representation. These considerations reinforce the idea that the classical mechanics limit embodied in the correspondence principle and formalized in the Ehrenfest theorem is necessarily an incomplete representation of quantum behavior.
We show that one can obtain analytic solutions of the time-dependent Schrödinger equation that are more complex than the well-known oscillating coherent wave packet. Such Hermite-Gaussian or initially square wave packets exist for a free particle or for one subject to the harmonic oscillator potential. In either case, the Hermite-Gaussian packets retain their nodal structure even after long times. There is a single class of exact solutions for the system with oscillator constant K > 0, K = 0, or K < 0, leading to wave functions for the harmonic oscillator, the free particle, and the inverted oscillator, respectively.
Abstract Two methods for the numerical integration of the time‐dependent Schrödinger equation with given initial conditions (initial wave packet) are presented. The first method (method A) is based on the Schrödinger representation of the quantum‐dynamical system while the second one (method B) is based upon the intermediate representation. In both cases the quantum dynamical equation is transformed into a system of Hamilton‐Jacobi type equations of motion as occurring in multi particle classical dynamics, i.e. standard molecular dynamics techniques can be applied for the integration. The dynamics of a minimum uncertainty Gaussian wave packet in a strongly anharmonic oscillator is taken as an example.
A motion of a Gaussian wave packet of a single electron in a harmonic potential is obtained by solving the time dependent Schrödinger equation analytically. The analytic formula of the phase of the wave function which depends on both time and space is also presented explicitly. The probability density of the wave packet moves changing its width and central position periodically. The period of the change of the width is half of that of the central position. The interpretation of these periodic changes in terms of the Green's function which can be derived by the path integration formulation is also discussed.