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arXiv:2306.00997 · American Journal of Physics

On numerical solutions of the time-dependent Schrödinger equation

W. van Dijk

Published Sep 21, 2023• 8 citations
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Abstract

We review an explicit approach to obtaining numerical solutions of the Schrödinger equation that is conceptionally straightforward and capable of significant accuracy and efficiency. The method and its efficacy are illustrated with several examples. Because of its explicit nature, the algorithm can be readily extended to systems with a higher number of spatial dimensions. We show that the method also generalizes the staggered-time approach of Visscher and allows for the accurate calculation of the real and imaginary parts of the wave function separately.

DOI
10.1119/5.0159866

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We review an explicit approach to obtaining numerical solutions of the Schrödinger equation that is conceptionally straightforward and capable of significant accuracy and efficiency. The method and its efficacy are illustrated with several examples. Because of its explicit nature, the algorithm can be readily extended to systems with a higher number of spatial dimensions. We show that the method also generalizes the staggered-time approach of Visscher and allows for the accurate calculation of the real and imaginary parts of the wave function separately.
Recent significant improvements of the numerical solutions of the time-dependent Schrödinger equation beg the question as to whether these recent methods are comparable in efficacy (in terms of accuracy and computational time) to the current "method of choice," i.e., the Chebyshev expansion of the time-evolution operator and the fast-Fourier-transform method of determining the kinetic energy. In this paper we review the methods in question and, by studying the time development of a coherent wave packet in an oscillator well, we are able to assess the effectiveness of the various methods. It turns out that the new generalizations come close (to within an order of magnitude) to being able to generate solutions as precisely and efficiently as the Chebyshev-fast-Fourier-transform method. The strict unitarity of the generalized methods may be an advantage. We also show that the fast-Fourier-transform approach to calculating the kinetic energy can be replaced by straightforward numerical differentiation to obtain the same precision.
We present a generalization of the often-used Crank-Nicolson (CN) method of obtaining numerical solutions of the time-dependent Schrödinger equation. The generalization yields numerical solutions accurate to order (Deltax)2r-1 in space and (Deltat)2M in time for any positive integers r and M, while CN employ r=M=1. We note dramatic improvement in the attainable precision (circa ten or greater orders of magnitude) along with several orders of magnitude reduction of computational time. The improved method is shown to lead to feasible studies of coherent-state oscillations with additional short-range interactions, wave-packet scattering, and long-time studies of decaying systems.
The treatment of the time-independent Schrödinger equation in real space is an indispensable part of introductory quantum mechanics. In contrast, the Schrödinger equation in momentum space is an integral equation that is not readily amenable to an analytical solution and is rarely taught. We present a numerical approach to the Schrödinger equation in momentum space. After a suitable discretization process, we obtain the Hamiltonian matrix and diagonalize it numerically. By considering a few examples, we show that this approach is ideal for exploring bound states in a localized potential and complements the traditional (analytical or numerical) treatment of the Schrödinger equation in real space.
The time-dependent and time-independent Schrödinger equations have been numerically solved for several quantum mechanical problems with known analytical solutions using the basis-spline collocation algorithm. This algorithm has been demonstrated to be efficient and versatile. The results from these calculations illustrate the necessary numerical considerations required for solving both time-independent and time-dependent Schrödinger equations and form a basis that could be used for solving these and similar problems.