Variational projector augmented-wave method: theoretical analysis and preliminary numerical results

A Semismooth Newton Method for Variational Inequalities: Theoretical Results and Preliminary Numerical Experience

Variational inequalities over sets deened by systems of equalities and inequalities are considered. A continuously diierentiable merit function is proposed whose unconstrained minima coincide with the KKT-points of the variational inequality. A detailed study of its properties is carried out showing that under mild assumptions this reformulation possesses many desirable features. A simple algor...

Real-space grid implementation of the projector augmented wave method

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

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 efficient ab-initio molecular dynamics simulations with full wave functions. It extends and combines the traditions of existing augmented wave methods and the pseudopotential approach. Without sacrificing efficiency, the PAW...

Ab initio nonequilibrium quantum transport and forces with the real-space projector augmented wave method

Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method.

Electronic structure calculations have become an indispensable tool in many areas of materials science and quantum chemistry. Even though the Kohn-Sham formulation of the density-functional theory (DFT) simplifies the many-body problem significantly, one is still confronted with several numerical challenges. In this article we present the projector augmented-wave (PAW) method as implemented in ...