Ab-Initio Molecular Dynamics with the Projector Augmented Wave Method

An introduction to the ab-initio molecular dynamics approach of Car and Parrinello and to the projector augmented wave method is given. The projector augmented wave method is an all-electron electronic structure method that allows ab-initio molecular dynamics simulations to be performed accurately and efficiently even for first-row and transition metal elements. We describe the supercell approach and how it can be extended to isolated charged or polar molecules. Applications to organometallic compounds, including ferrocene and the fluxional molecule beryllocene, demonstrate the capabilities of this methodology.