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Computational Methods in Science and Technology

Numerical Solution via Numerov Method of the 1D-Schrödinger Equation with Pseudo-Delta Barrier

S. D. G. Martinz, Rubens Viana Ramos

Published Jan 1, 2018• 6 citations
Publisher

Abstract

In this work, aiming to solve numerically the Schrödinger equation with a Dirac delta function potential, we use the Numerov method to solve the time independent 1D-Schrödinger equation with potentials of the form V (x) + αδp(x), where δp(x) is a pseudo-delta function, a very high and thin barrier.The numerical results show good agreement with analytical results found in the literature.Furthermore, we show the numerical solutions of a system formed by three delta function potentials inside of an infinite quantum well and the harmonic potential with position dependent mass and a delta barrier in the center.

DOI
10.12921/cmst.2018.0000017

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The objective of this study is to numerically solve and apply two approximate methods to investigate the Time Independent Schrödinger Equation (TISE) in one dimension for an infinite potential square well. These two numerical methods are the Numerov Method (NM) and Matrix Method (MM). As a simulation tool, MATLAB, a high-level programming language and an efficient simulation tool, is used for modeling and solving TISE in one dimension. Exact analytical solutions for these potential functions are obtained and compared with numerical solutions and computational techniques. The energy eigenvalues and Eigen functions of a particle (such as an electron) restricted to move inside this potential are discussed as an illustration. The numerically calculated energies of several states with increasing numbers of points were obtained from both methods and compared with the simulation results of the exact solution. As an exemplary case, the first five wave functions are accurately determined numerically where the discreteness is found since the wave function vanishes at the boundary. The obtained results show very good agreement and the similarity is clearly confirmed between the three cases. This agreement confirms that this approach was highly accurate and efficient. The accuracy and the convergence of the numerical obtained results were easily checked. The stability of these methods is due to the fact that there are no restrictions on the time steps to be taken. The merits of these numerical methods are to avoid a huge expense in time when solving Schrödinger equation.
In this paper, one of the numerical solution method of one- particle, one dimensional timeindependentSchrodinger equation are presented that allows one to obtain accurate bound state eigenvalues and functions for an arbitrary potential energy function V(x).For each case, we draw eigen functions versus the related reduced variable for the correspondingenergies. The paper ended with a comparison of the result obtained by the numerical solutions withthose obtained via the analytical solutions. The agreement between the results obtained by analyticalsolution method and numerical solution is represents the top Numerov method for numerical solutionSchrodinger equation with different potentials energy.
The eigenfunctions as the solutions of Schrodinger equation for particle in the box, simple harmonic and perturbed oscillators, as well as in the case of Coloumb, linear, Morse, Yukawa, and modified Woods-Saxon potentials are simulated with fourth-order Numerov algorithm. The simulation techniques for initialization, which is aimed to acquire qualitative behaviour of eigenfunctions are derived by solving Schrodinger equation in particular region directly or by WKB approximation and Bohr-Sommerfeld quatization rule. The simulated eigenfunctions possess good accuracy, with maximum relative error in the order 10─3 compared to the analytical eigenfunctions or are in the good agreements with the analytical eigenfunctions calculated in the previous works. This work also provides some illustrations of how approximation methods are able to improve the accuracy in computational simulations.