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Generalized numerical solution of the time-independent Schrödinger equation

Swarnava Mitra

Published Nov 11, 2021• 0 citations
Publisher

Abstract

We will try to numerically solve the unidimensional time-independent Schrödinger equation for constant potentials using Numerov’s method. The standard approach is to find the energy eigenvalues and infer the wave functions thereon. In contrast to that, we will try to find the generalized wave functions and then infer the energy eigenvalues. We start with a constant potential in infinite space, find the general solution then particularise the wave function to a potential well.

DOI
10.5281/zenodo.5675036

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We will try to numerically solve the unidimensional time-independent Schrödinger equation for constant potentials using Numerov’s method. The standard approach is to find the energy eigenvalues and infer the wave functions thereon. In contrast to that, we will try to find the generalized wave functions and then infer the energy eigenvalues. We start with a constant potential in infinite space, find the general solution then particularise the wave function to a potential well.
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.
We found a simple procedure for the solution of the time - independent Schrodinger equation in one dimension without making any approximation. The wave functions are always periodic. Two difficulties may be encountered: one is to solve the equation E=U(x), where E and U(x) are the total and potential energies, respectively, and the other is to calculate the integral of the square root of U(x). If these calculations cannot be made analytically, it should then be performed by numerical methods. To find the energy and the wave function of the ground state, there is no need to calculate this integral, it is sufficient to find the classical turning points, that is to solve the equation E=U(x).
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.
A simple procedure has been found for the general solution of the time-independent Schrödinger equation (SE) with the help of quantization of potential area in one dimension without making any approximation. Energy values are not dependent on wave functions. So, to find the energy values, it is enough to find the classic turning points of the potential function. Two different solutions were obtained, namely, symmetric and antisymmetric in bound states. These normalized wave functions are always periodic. It is enough to take the integral of the square root of the potential energy function to find the normalized wave functions. If these calculations cannot be made analytically, they should then be performed by numerical methods. The SE has been solved for a particle in many one-dimension and the spherical symmetric central potential wells as examples. Their energies and normalized wave functions were found as examples. These solutions were also applied to the theories of scattering and alpha decay. The results obtained with the experimental values were compared with the calculated values. One was seen to be very fit.
A simple procedure has been found for the general solution of the time-independent Schrödinger Equation (SE) with the help of quantization of potential area in one dimension without making any approximation.Energy values are not dependent on wave functions. So, to find the energy values, it is enough to find the classic turning points of the potential function. Two different solutions were obtained, namely, symmetric and anti symmetric in bound states. These normalized wave functions are always periodic. It is enough to take the integral of the square root of the potential energy function to find the normalized wave functions. If these calculations cannot be made analytically, they should then be performed by numerical methods. The SE has been solved for a particle in many one-dimension and the spherical symmetric central potential well, the relativistic theory of Dirac as examples.
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.