An Analysis for some Methods and Algorithms of Quantum Chemistry - Thorsten Rohwedder

Résumé :
In the field of ab-initio calculation of the properties of atoms, molecules and solids, the solution of the electronic Schr?dinger equation, an operator eigenvalue equation for the Hamiltonian of the system, plays a major role. Of utmost significance is the lowest eigenvalue of this Hamiltonian, representing the ground state energy of the system. To meet the requirements of the multitude of possible applications of the electronic Schr?dinger equation, the last decades have seen the development of a variety of different methods designed to approximate the solution of this extremely high-dimensional minimization problem. The present work delivers a mathematical analysis for aspects of some of these methods used in the context of quantum chemistry calculation. Three approaches used in the algorithmic treatment of the electronic Schr?dinger equation are analysed in detail: A direct minimization scheme used in Hartree-Fock, Kohn-Sham and in CI calculations, the Coupled Cluster method, being of high practical significance in calculations where high accuracy is demanded, and the common acceleration technique DIIS.

Biographie:
After a short and painful excursion to the field of medicine,Thorsten Rohwedder (born in Preetz, Holstein) studied Mathematicsand Physics at the University of Kiel, Germany. He received hisPhD in natural sciences in 2010 and is at the moment working atthe Technical University in Berlin.