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Proposing Institution

Theoretische Chemie, TU München
Project Manager

Dr. Sven Krüger
Lichtenbergstr. 4
85748 Garching

Modern density functional (DF) methods as implemented in the parallelprogram PARAGAUSS are applied to the electronic structure of complexesand clusters of transition metal and actinide elements. Various properties of bare and ligated transition metal cluster form will beexamined, e.g. their scaling with respect to system size. Furthermore, such metal species will be adsorbed at oxide surfaces and in zeolite cages to model heterogeneous catalysts. The theoreticalinvestigations of actinide complexes in the gas phase, in solution, and at mineral surfaces aims at a better understanding of elementary chemical processes in environmental chemistry. DF methods are especially well suited for these classes of systems since they efficiently treat correlation effects. In PARAGAUSS accurate DF variants are available to account for relativistic effects in heavy-element compounds. Size and complexity of these systems as well as the computational demand of reliable methods require high performance facilities to treat pertinent questions of scientific and practical interest.

Impressum, Conny Wendler