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• Ab-initio simulations of the electronic and atomic structure of solids and molecules
• Materials processes at the atomic scale, catalytic reaction mechanisms in chemistry and biochemistry
• Development of new simulation algorithms
• Extensions of the Projector Augmented Wave method and Car-Parinello simulation package CP-PAW.
My goal is the prediction of materials properties from basic physical principles such as the Schrödinger equation. The elementary particles in these calculations are nuclei and electrons, held together by Coulomb interaction, i.e. by photons. To make the equations tractable we resort to density functional theory (Nobel prize Walter Kohn, 1998), ab-initio molecular dynamics (Car and Parrinello, 1985) and the projector augmented wave method (Blöchl, 1994). Using my own CP-PAW computer code, I studied solid-state reactions relevant for microelectronic applications, the function of catalysts, enzymatic reaction mechanisms in biochemistry and many more. Presently, I am addressing the role of strong electron correlations, which lead to a rich zoo of interesting effects with large technological potential. The thrust of this effort is a simple description that allows to address materials composites with large structural complexity.