most citedMolecular Mechanism for Nitrogen fixation: first steps

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cond-mat.mtrl-sci2002

The Projector Augmented Wave Method: ab-initio molecular dynamics with full wave functions

Peter E. Blöchl, Clemens J. Först, Johannes Schimpl

A brief introduction to the projector augmented wave method is given and recent developments are reviewed. The projector augmented wave method is an all-electron method for efficie…