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American Journal of Physics

Computer Solutions to a Realistic “One-Dimensional” Schrödinger Equation

Jay Sharon Bolemon

Published Oct 1, 1972• 13 citations
Publisher

Abstract

An important technique for teaching introductory wave mechanics is provided by the numerical calculation of stationary state solutions of the Schrödinger equation. Realistic problems in wave mechanics that do not require sophisticated computer techniques are very valuable for the instruction of undergraduates. In the central-field model for atoms, the calculation of electron states reduces to the solution of a one-dimensional differential equation whose numerical solutions are no more difficult to obtain than those for a finite square well. A method used by our students is discussed in this paper for the calculation of the electron wavefunctions in a central-field potential. By working this problem, students obtain meaningful results that give them insight into the theory of atomic structure. Results of their experience are included, and possibilities of extending this example are discussed.

DOI
10.1119/1.1986880

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An important technique for teaching introductory wave mechanics is provided by the numerical calculation of stationary state solutions of the Schrödinger equation. Realistic problems in wave mechanics that do not require sophisticated computer techniques are very valuable for the instruction of undergraduates. In the central-field model for atoms, the calculation of electron states reduces to the solution of a one-dimensional differential equation whose numerical solutions are no more difficult to obtain than those for a finite square well. A method used by our students is discussed in this paper for the calculation of the electron wavefunctions in a central-field potential. By working this problem, students obtain meaningful results that give them insight into the theory of atomic structure. Results of their experience are included, and possibilities of extending this example are discussed.
This paper presents a way to use a computer in the teaching of introductory, stationary state, Schrödinger quantum mechanics. The method is based upon an easily explained computer method; a 20-line program in BASIC is presented to implement the strategy. Not only is this numerical technique completely general for all one-dimensional and all spherically symmetric, three-dimensional problems, but also it allows the student to be introduced to topics of interest such as asymptotic solutions. Several examples of the use of the computer technique are presented.
This chapter examines some explicitly one-dimensional systems, including the finite square well, the harmonic oscillator, and the application of harmonic oscillator theory to molecular vibrations. It analyzes the computer solutions of the Erwin Schrodinger equation. Although there are no real one-dimensional square wells in nature, many real systems have potentials that resemble the square well. Near the center of force the different wave functions must differ from one another or else they would not satisfy the Schrodinger equation for different values of energy. In contemporary research almost all the manipulation of the Schrodinger equation is done not analytically but rather by computer using numerical methods. A major advantage of the dimensionless form of the Schrodinger equation is that a single solution for one kind of system is trivially easy to extend to all similar systems. The dimensionless form of the Schrödinger equation can be solved numerically if it is approximated by a so-called difference equation.
In the previous chapter we saw that for a particle in a one-dimensional potential well, physically acceptable solutions to the one-dimensional Schro¨dinger equation are possible only for particular discrete values of the total energy. Moreover, in the case of an electron in a well of atomic dimensions, the spacings between these energy levels are in qualitative agreement with the separations experimentally observed in atoms; we also interpreted the square of the wave function as a probability distribution for the position of the particle. These ideas led us to phenomena, such as quantum-mechanical tunnelling, that have been observed experimentally. The real world, however, is three-dimensional and, although one-dimensional examples often provide useful insights and analogies, we shall have to extend our theory into three dimensions before we can make quantitative predictions of most experimental results. In the present chapter, therefore, we shall set up the three-dimensional Schro¨dinger equation and obtain its solutions in a number of cases, culminating in a discussion of the hydrogen atom where we shall find that theory and experiment agree to a remarkable degree of accuracy.
Courses on undergraduate quantum mechanics usually focus on solutions of the Schrödinger equation for several simple one-dimensional examples. When the notion of a Hilbert space is introduced, only academic examples are used, such as the matrix representation of Dirac’s raising and lowering operators or the angular momentum operators. We introduce some of the same one-dimensional examples as matrix diagonalization problems, with a basis that consists of the infinite set of square well eigenfunctions. Undergraduate students are well equipped to handle such problems in familiar contexts. We pay special attention to the one-dimensional harmonic oscillator. This paper should equip students to obtain the low lying bound states of any one-dimensional short range potential.
This concise textbook introduces an innovative computational approach to quantum mechanics. Over the course of this engaging and informal book, students are encouraged to take an active role in learning key concepts by working through practical exercises. The book equips readers with some basic methodology and a toolbox of scientific computing methods, so they can use code to simulate and directly visualize how quantum particles behave. The important foundational elements of the wave function and the Schrödinger equation are first introduced, then the text gradually builds up to advanced topics including relativistic, open, and non-Hermitian quantum physics. This book assumes familiarity with basic mathematics and numerical methods, and can be used to support a two-semester advanced undergraduate course. Source code and solutions for every book exercise involving numerical implementation are provided in Python and MATLAB®, along with supplementary data. Additional problems are provided online for instructor use with locked solutions.
Quantum mechanics is a hugely important topic in science and engineering, but many students struggle to understand the abstract mathematical techniques used to solve the Schrödinger equation and to analyze the resulting wave functions. Retaining the popular approach used in Fleisch's other Student's Guides, this friendly resource uses plain language to provide detailed explanations of the fundamental concepts and mathematical techniques underlying the Schrödinger equation in quantum mechanics. It addresses in a clear and intuitive way the problems students find most troublesome. Each chapter includes several homework problems with fully worked solutions. A companion website hosts additional resources, including a helpful glossary, Matlab code for creating key simulations, revision quizzes and a series of videos in which the author explains the most important concepts from each section of the book.