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arXiv:physics/0701150 · Physical Review E

Accurate numerical solutions of the time-dependent Schrödinger equation

W. van Dijk, F. Masafumi Toyama

Published Mar 23, 2007• 107 citations
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Abstract

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.

DOI
10.1103/physreve.75.036707

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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.
We develop an approach to solving numerically the time-dependent Schrödinger equation when it includes source terms and time-dependent potentials. The approach is based on the generalized Crank-Nicolson method supplemented with an Euler-MacLaurin expansion for the time-integrated nonhomogeneous term. By comparing the numerical results with exact solutions of analytically solvable models, we find that the method leads to precision comparable to that of the generalized Crank-Nicolson method applied to homogeneous equations. Furthermore, the systematic increase in precision generally permits making estimates of the error.
Abstract The time-dependent Schrödinger equation is fundamental to quantum mechanics, describing the evolution of quantum systems. This study introduces a novel numerical approach that extends and modifies the Crank-Nicholson method to solve the time-dependent Schrödinger equation. This method is designed to enhance both the precision and performance of computational results, especially in the context of quantum tunneling phenomena and applications that require high accuracy over long periods. To assess the precision and performance of the modified Crank-Nicolson method, we benchmark it against two well-known numerical methods: the Runge-Kutta method and the Split-Step Fourier method. Quantum tunneling is selected as the case study due to its relevance in quantum physics applications. Comparative analysis is based on numerical error metrics. The proposed method can be applied to other physical phenomena, expanding its potential application in physics research and technology industries.
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.
This project enumerates methods utilizing discretized centered-difference approximations on the second order differential equation for quantum particles known as Schrodinger’s Equation. An eigenvalue-eigenfunction scheme is developed to sieve for valid solutions to The Time Independent Schrodinger Equation. Additionally the Crank-Nicolson method is applied to the Time Dependent Schrodinger Equation to describe wavefunction (eigenfunction) time evolution. The validity of these methods is discussed with applications to several fundamental pedagogical introductory quantum mechanic systems.
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.
This study presents a numerical simulation of a quantum electron confined in a 10 nm potential well, using the Crank-Nicolson numerical technique to solve the time-dependent Schrodinger equation. The results capture the evolution of the electron's wave function at the 2000th time step, illustrating distinct standing wave patterns and probability densities that align with quantum mechanical predictions. Additionally, both 2D and 3D simulations across multiple time steps reveal the dynamic nature of quantum superposition and interference within the well. These findings highlight the method's stability and accuracy, offering a valuable tool for exploring quantum phenomena in constrained quantum systems.