The workings of nitrogenase and new developments of the projector augmented wave method


Peter E. Bloechl, peter.bloechl@tu-clausthal.de1, Johannes Kaestner2, and Sascha Hemmen1. (1) Institute for Theoretical Physics, Clausthal University of Technology, Clausthal-Zellerfeld, 38678, Germany, (2) Institute for Theoretical Chemistry, University of Stuttgart, Stuttgart, 70569, Germany
The mechanism of nitrogen fixation at the FeMo-cofactor of nitrogenase is one of the major challenges of bio-inorganic chemistry. We explored the landscape of the the total energy surface with density functional calculations to determine the most likely pathway. Particular emphasis is placed on the underlying principles that explain the function of the catalytic center. I will use this example to demonstrate some of the more recent developments of the CP-PAW code, the original implementation of the projector augmented wave method.