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Novel Numerical Method for the Solution of Schrödinger’s Equation: I. A Particle in an Interaction Potential of General Shape

M. Rieth, Wolfram Schommers, Sotirios Baskoutas

Published Jul 9, 2015• 1 citation
OpenAlex

Abstract

A new method is proposed for the quantum-mechanical determination of the eigenstates and eigenvalues of a particle (e.g. an electron) in a potential of general shape. For such systems the method allows to calculate the exact solutions of the stationary Schrödinger equation. For the application of this method any well-known reference system is needed. A transition from the stationary reference system to the stationary system under investigation is performed by means of the time-dependent Schrödinger equation. The results are compared with various standard methods; alternative numerical methods have been discussed critically.

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A new method is proposed for the quantum-mechanical determination of the eigenstates and eigenvalues of a particle (e.g. an electron) in a potential of general shape. For such systems the method allows to calculate the exact solutions of the stationary Schrödinger equation. For the application of this method any well-known reference system is needed. A transition from the stationary reference system to the stationary system under investigation is performed by means of the time-dependent Schrödinger equation. The results are compared with various standard methods; alternative numerical methods have been discussed critically.
A method is proposed for the quantum-mechanical determination of the eigenstates and eigenvalues of a particle (e.g. an electron) in a potential of general shape. For such systems the method allows one to calculate the exact solutions of the stationary Schrödinger equation. For the application of this method any well-known reference system is needed. A transition from the stationary reference system to the stationary system under investigation is performed by means of the time-dependent Schrödinger equation. The results are compared with various standard methods; alternative numerical methods will be discussed critically.
A general finite element solution of the Schrödinger equation for a one-dimensional problem is presented. The solver is applicable to both stationary and time-dependent cases with a general user-selected potential term. Furthermore, it is possible to include external magnetic or electric fields, as well as spin-orbital and spin-magnetic interactions. We use analytically soluble problems to validate the solver. The predicted numerical auto-states are compared with the analytical ones, and selected mean values are used to validate the auto-functions. In order to analyze the performance of the time-dependent Schrödinger equation, a traveling wave package benchmark was reproduced. In addition, a problem involving the scattering of a wave packet over a double potential barrier shows the performance of the solver in cases of transmission and reflection of packages. Other general problems, related to periodic potentials, are treated with the same general solver and a Lagrange multiplier method to introduce periodic boundary conditions. Some simple cases of known periodic potential solutions are reported.
We obtain a complete series solution of stationary Schrödinger's equation in the general quantum systems. It is exact in the sense that any approximation means is not used, or that the whole corrections or contributions from all order perturbations are involved if the perturbation concept is introduced. Furthermore, the useful forms of our exact solution and a new expression the complete Green operator are given out. As a universal and analytical solution, it is helpful for the theoretical derivations and practical calculations in quantum theory.
In this paper I have drawn out the steps to be followed in order to derive the exact Schr\"odinger wave function for a particle in a general one-dimensional time-dependent linear potential. To this end I have used the so-called Lewis and Riesenfeld invariant method, which is based on finding an exact quantum-mechanical invariant in whose eigenstates the exact quantum states are found. In particular, I have obtained the wave functions of a particle in the linear potential well, driven by a monochromatic electric field.
An important technique for teaching introductory wave mechanics is provided by the numerical calculation of stationary state solutions of the Schrödinger equation. Realistic problems in wave mechanics that do not require sophisticated computer techniques are very valuable for the instruction of undergraduates. In the central-field model for atoms, the calculation of electron states reduces to the solution of a one-dimensional differential equation whose numerical solutions are no more difficult to obtain than those for a finite square well. A method used by our students is discussed in this paper for the calculation of the electron wavefunctions in a central-field potential. By working this problem, students obtain meaningful results that give them insight into the theory of atomic structure. Results of their experience are included, and possibilities of extending this example are discussed.
A new approach to the problem of description of the stationary motion of a quantum particle in the field of a one-dimensional arbitrary potential is developed. It is shown that the wave function of infinite motion, with the accuracy to two arbitrary constants, can be expressed by means of an arbitrary single solution for some set of linear differential equations of the first order. It is shown that one general property of the Schrödinger equation solutions lies in the basis of many known methods of the problem consideration, such as the method of integral equations, transfer-matrix method, imbedding method, and method of combination of scattering parameters. Within the framework of the proposed approach, the connection between the above-mentioned methods becomes more transparent.