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Mathematical Models and Computer Simulations

About One Method of Numerical Solution of Schrodinger’s Equation

Konstantin Eduardovich Plokhotnikov

Published Mar 1, 2020• 13 citations
Publisher

Abstract

Abstract The paper considers the method of the numerical solution of the Schrodinger equation, which can partly be attributed to the class of Monte Carlo methods. The method is presented and simultaneously illustrated by the examples of solving the one-dimensional and multidimensional Schrodinger equation in the problems of a linear one-dimensional oscillator, hydrogen atom, and benzene atom.

DOI
10.1134/s2070048220020106

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Abstract The paper considers the method of the numerical solution of the Schrodinger equation, which can partly be attributed to the class of Monte Carlo methods. The method is presented and simultaneously illustrated by the examples of solving the one-dimensional and multidimensional Schrodinger equation in the problems of a linear one-dimensional oscillator, hydrogen atom, and benzene atom.
Abstract With this paper Grimm and Storer introduced importance sampling to the field of quantum Monte Carlo. They had earlier used numerical quadrature for estimating the integrals required in evaluating energies in a diffusion-like path integral iteration scheme for solving the Schrödinger equation.0 This was extended to larger numbers of particles and higher dimensions with use of Monte Carlo methods. In conjunction with this they recognized they could take advantage of prior knowledge of the general form of a wavefunction to obtain more accurate estimates of the eigenvalue Eo .
A local method is developed for solving the Schrödinger equation. The method is local in the sense that it can determine the value of the solution of the Schrödinger equation at an arbitrary point directly rather than extracting this value from the field solution. The method is based on properties of diffusion processes, the Itô formula, and Monte Carlo simulation. Simplicity, accuracy, and generality are the main features of the proposed local solution. The extension of the proposed method to solve the stochastic version of the Schrödinger equation is elementary. Two examples with Dirichlet and Neumann boundary conditions are presented to demonstrate the application and evaluate the accuracy of the proposed local solution.
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.
In the previous chapters, we have shown how to solve the Schrodinger equation for several systems as a particle in an infinite and finite potential well, scattering, harmonic oscillator, and hydrogen atom. For all these systems, we were able to solve Schrodinger's equation exactly. However, there are complicated potentials for which Schrodinger's equation cannot be solved exactly. For such situations, we resort to approximation methods for finding approximate solutions to the Schrodinger equation. In this chapter, we discuss several approximate methods for solving Schrodinger's equation.
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 chapter examines some explicitly one-dimensional systems, including the finite square well, the harmonic oscillator, and the application of harmonic oscillator theory to molecular vibrations. It analyzes the computer solutions of the Erwin Schrodinger equation. Although there are no real one-dimensional square wells in nature, many real systems have potentials that resemble the square well. Near the center of force the different wave functions must differ from one another or else they would not satisfy the Schrodinger equation for different values of energy. In contemporary research almost all the manipulation of the Schrodinger equation is done not analytically but rather by computer using numerical methods. A major advantage of the dimensionless form of the Schrodinger equation is that a single solution for one kind of system is trivially easy to extend to all similar systems. The dimensionless form of the Schrödinger equation can be solved numerically if it is approximated by a so-called difference equation.