Blöchl Group, Technische Universität Clausthal
The vision of the research in the group of Peter Blöchl is to prepare the ground for future intelligent materials design using first-principles simulations. Thus it aims to broaden the understanding of reactive processes in materials and to develop the simulation algorithms for their quantitative description. The research on solid state physics goes hand in hand with the study of catalytic processes of molecules, where it ventured into chemistry and biochemistry. The theoretical basis is Density Functional Theory, for which Walter Kohn was awarded the Nobel price in 1998. The methodology is furthermore based on ab-initio molecular dynamics, which allows to study the atomic motion in a material directly from a first-principles theory. Current algorithmic work in our group is geared towards to strongly correlated materials such as transition-metal oxides and large systems. The group has expertise the determination of catalytic reaction mechanisms, the determination of composition and structure of molecules, bulk, surfaces and interfaces, the simulation of STM images, and the diffusion in materials.
Prof. Peter Blöchl invented one of the most widely used electronic structure methods to date, the Projector Augmented Wave Method. The original paper has been cited over 9000 times and it is the eleventh most cited paper in the 120-year history of Physical Review. Peter Blöchl has published about 100 research papers including one Nature article and he is co-inventor on 8 granted patents. He is member of the Braunschweigische Wissenschaftliche Gesellschaft (Academy of Science) and he received 4 international awards. The CP-PAW code, the original implementation of the PAW method and a package of about 130.000 lines of code, is being maintained, developed and distributed world-wide by Blöchl’s group.