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Journal of Physical & Theoretical Chemistry

Numerical solution for one-dimensional independent of time Schrödinger Equation

Z. Yousefian, N. Shadmani

Published Jan 1, 2014• 0 citations
OpenAlex

Abstract

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.

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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 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 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.
This chapter focuses on widely used approximate method: the numerical integration of the Schrodinger equation, restricting ourselves to one dimension for simplicity. There is a plethora of approaches that yield highly accurate numerical eigenvalues and eigenfunctions. In quantum mechanics one sometimes seeks after bound stationary states that satisfy given physical boundary conditions. Boundary conditions at infinity play a relevant role in quantum mechanics, in which case one looks for bound states that vanish asymptotically at the end points of coordinate interval. Solving the propagation matrix equation exactly for every coordinate pair in the physical interval is as difficult as solving the original differential equation. However, sometimes the former is preferable to develop approximate numerical algorithms for the accurate calculation of eigenvalues and eigenfunctions. The perturbation method based on the Taylor expansion only requires derivatives of the potential energy function, which one obtains easily in most cases and appears to be preferable for the systematic improvement of the approximate propagation matrix.
The quantum model of finite potential well is a most subject in the book of quantum mechanics. The solutions maybe derive from one dimension Schrödinger’s equation for describe a bound state energy of confined particle in the finite potential well. Sometime, the problem of confined particle in the finite potential well does not have an exact solution yet, but there are in fact exact solution.In this work a numerical technique is adopted to find the exact solution for the quantum model of finite potential well. To achieve this numerical solution, I use Fortran code computer program by the Newton-Raphson method for calculating the Eigen state energy for a particle (electron) confined in the finite potential well. Five values of potential width and depth have studied, the results showed that large potential width and large potential depth led me to more bound states, while smaller potential width and depth led me to fewer bound states.A comparison between infinite potential and finite potential has been presented. The results bound state energy and penetration. The results of comparison showed that the wave function of particle confined in the infinite potential cannot penetrate in the well, while the wave function of particle in the finite potential was penetrate in the well; the energy levels of an infinite well are much higher than that the corresponding energy levels for finite potential well. For confined particle in 2 or 3-dimension, we can reduce from result of 1-dimension.
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.