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Numeričko rješavanje Schrödingerove jednadžbe

Marko Mandarić

Published Sep 21, 2020• 0 citations
OpenAlex

Abstract

This bachelor thesis deals with the time-independent Schrodinger equation and the two ways of solving it: analytical and numerical. The goal is to show whether the equation can be solved precisely enough numerically on the computer, which would allow solutions for complicated cases that don’t have analytical solutions. Specifically, a solution for a particle in a harmonic potential is discussed. Dependence of the accuracy of the numerical solution on the parameters in the method itself is also discussed. This work presents an algorithm for the numerical solution of the Schrodinger equation. With the growth of computer power in the future, we will definitely be able to improve both the speed and precision of solving even more complicated problems than the one depicted here.

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This bachelor thesis deals with the time-independent Schrodinger equation and the two ways of solving
it: analytical and numerical. The goal is to show whether the equation can be solved precisely enough
numerically on the computer, which would allow solutions for complicated cases that don’t have
analytical solutions. Specifically, a solution for a particle in a harmonic potential is discussed.
Dependence of the accuracy of the numerical solution on the parameters in the method itself is also
discussed. This work presents an algorithm for the numerical solution of the Schrodinger equation. With
the growth of computer power in the future, we will definitely be able to improve both the speed and
precision of solving even more complicated problems than the one depicted here.
The time-dependent and time-independent Schrödinger equations have been numerically solved for several quantum mechanical problems with known analytical solutions using the basis-spline collocation algorithm. This algorithm has been demonstrated to be efficient and versatile. The results from these calculations illustrate the necessary numerical considerations required for solving both time-independent and time-dependent Schrödinger equations and form a basis that could be used for solving these and similar problems.
We consider computational methods for simulating the dynamics of molecular systems governed by the time-dependent Schrödinger equation. Solving the Schrödinger equation numerically poses a challenge due to its often highly oscillatory solutions, and to the exponential growth of work and memory with the number of particles in the system. Two different classes of problems are studied: the dynamics of the nuclei in a molecule and the dynamics of an electron in orbit around a nucleus. For the first class of problems we present new computational methods which exploit the relation between quantum and classical dynamics in order to make the computations more efficient. For the second class of problems, the lack of regularity in the solution poses a computational challenge. Using knowledge of the non-smooth features of the solution we construct a new method with two orders higher accuracy than what is achieved by direct application of a difference stencil.
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.
This research investigates the numeric solution of the time-independent Schrödinger equation for the quantum harmonic oscillator by finite difference approach. The harmonic oscillator, described by a quadratic function potential, is a fundamental model in quantum mechanics due to its broad applications, ranging from molecular vibrations to quantum field theory. The time-independent Schrödinger equation is a second-order differential equation that typically poses challenges when solved analytically for complex potentials. The finite difference method become an attractive choice as it transforms the continuous differential equation into a system of linear equations that can be computationally solved through computer programming code. In this study, the spatial domain is discretized, and the second derivative is calculated by using central differences, transforming the TISE into a tridiagonal matrix representing Hamiltonian of system. By finding solutions to this matrix eigenvalue problem, wavefunctions and eigenvalues are obtained. The study results demonstrate that the finite difference approach effectively solves the TISE for the harmonic oscillator. The results obtained by using the finite difference method closely approximate the analytical results. The linear regression results show respectively that the gradient (β1), regression coefficient (β0) and coefficient of determination (R²) approach ideal values of 1, 0, and 1. The z-test results also show that the value of calculated z < critical z, indicating that the wavefunction and probability density, whether estimated by using finite difference approach or analytical methods, are equivalent with confidence level of 95 percent.
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 develop an approach to solving numerically the time-dependent Schrödinger equation when it includes source terms and time-dependent potentials. The approach is based on the generalized Crank-Nicolson method supplemented with an Euler-MacLaurin expansion for the time-integrated nonhomogeneous term. By comparing the numerical results with exact solutions of analytically solvable models, we find that the method leads to precision comparable to that of the generalized Crank-Nicolson method applied to homogeneous equations. Furthermore, the systematic increase in precision generally permits making estimates of the error.