The quantum mechanical description rests on the Density Functional Theory, for which Walter Kohn was awarded the Nobel price in Chemistry in 1998. The ab-initio molecular dynamics approach developed by Roberto Car and Michele Parrinello provides movies of the atomic motion at finite temperatures or during a chemical reaction. Its strengths lie in its capability to treat complex systems and to determine atomic structure and dynamical trajectories of the atoms. Our LAPW method is best suited for metallic systems and allows to resolve fine details in the electronic structure. Currently our main interest are oxides, their defects, interfaces and surfaces, and reactive processes in biological enzymes and of catalysts.
Oxides are protective layers for metals.
They are the material of optical fibers in communication technology and they are are crucial for semiconductor industry, as protective and insulating layers. About one-third of all enzymes, the motors of biological cell processes, contain transition metal complexes as active component. The investigation of their function is allows us to understand the underlying workings of nature. Furthermore, we hope to learn from nature new chemical processes for use in industry. The development of new algorithms for the simulation of materials properties is a second line of research pursued in our research group.