Abstract of the talk// The Projector Augmented Wave (PAW) method represents a major advancement in the quantum mechanical simulation of electrons in real materials and molecules. Its original goal was to extend ab initio molecular dynamics invented by Roberto Car and Michele Parrinello from the pseudopotential approach to all-electron methods. The PAW method generalizes the augmentation concept of the all-electron methods developed by Ole Krogh Andersen to obtain basisfunctions, which maintain the detail of the wave functions near the nucleus, while being compatible with the fictitious Lagrangian approach of Car and Parrinello. Its success is in part due to providing a language, which translates general quantum problems of real materials into numerically well behaved expressions.

The talk gives a focus on the CP-PAW code, the original implementation of the PAW method, and places it in the broader context of electronic-structure theory and ab initio molecular dynamics. The name CP-PAW reflects the strong influence of the Car-Parrinello ab initio molecular dynamics framework.

This talk will also outline the conceptual development of the PAW method and its significance as a bridge between pseudopotential-based molecular dynamics and all-electron electronic-structure calculations. Finally, Peter will provide an outlook into extensions currently under way.