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Iterative calculation of vibrational dynamics in electron scattering from molecule
 Šarmanová, Martina ; Čížek, Martin (advisor) ; Tůma, Miroslav (referee)
The main focus of present thesis is the numerical solution of systems of linear algebraic equations arising from the physical model of a collision of an electron with a molecule. The first third of the thesis introduces the basic concepts used in the treatment of molecular vibrations. The description of the Jahn-Teller model of the vibronic dynamics of the in- termediate molecular anion in the form of the system of stationary Schrödinger equations is also included. Then, we show how this system of integro-differential equations can be transformed into a system of linear algebraic equations represented by a symmetric matix. In the second chapter, nine numerical methods (both direct and iterative), which have been chosen considering the character of the present problem, are discussed in detail. The explanation of the main idea of preconditioning of the problem concludes the theoretical part of the thesis. The last third of the thesis is dedicated to the numerical experiments. The main aim of the epxeriments was to compare the abovementioned methods with the emphasis on the usability within the scope of electron-molecule collision simulations. 1
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