Numerické modelování elektronických struktur

Abstract

The thesis aims at methods of modelling of electronic structures. There are shown main concepts of the quantum mechanics and some of them are demonstrated on examples. Further, there are characterised various approximations of the time-independent Schrödinger equation, which describes multi particle systems, and selected numerical methods, that are usually used to solve it. Significant part of the thesis consists of the implementation of chosen approximations in the Matlab, which is followed by numerical experiments with real simple particle systems (helium atom, hydrogen, oxygen and water molecule). Some of the experiments include a comparison between results and measured values of modelled quantities and it's dealt with numerical stability.