Localized atomic basis set in the projector augmented wave method

Real-space grid implementation of the projector augmented wave method

Generation of Projector Augmented-Wave atomic data: A 71 element validated table in the XML format

In the Projector Augmented Wave (PAW) method developed by Blöchl (1994), a PAW data file is needed for each element, taking the role of the pseudopotential file used with the norm-conserving or ultrasoft formalisms. In this paper, we review methods for generating PAW data files and for evaluating their accuracy, transferability, and numerical efficiency in simulations of bulk solids.We have dev...

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...

Time-dependent density-functional theory in the projector augmented-wave method.

We present the implementation of the time-dependent density-functional theory both in linear-response and in time-propagation formalisms using the projector augmented-wave method in real-space grids. The two technically very different methods are compared in the linear-response regime where we found perfect agreement in the calculated photoabsorption spectra. We discuss the strengths and weakne...

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 ...