Self-consistent meta-generalized gradient approximation within the projector-augmented-wave method

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...

Electronic structure and total-energy calculations by a semi-self-consistent augmented-plane-wave method.

We have adopted the Harris functional approximation in a standard framework of augmentedplane-wave (APW), density-functional calculations. Our implementation of the Harris approximation is based on a charge density from a self-consistent APW band-structure calculation for one lattice constant. This charge density is then frozen for calculation of the electronic structure and total energy at oth...

Deorbitalization strategies for meta-generalized-gradient-approximation exchange-correlation functionals

We explore the simplification of widely used meta-generalized-gradient approximation (mGGA) exchangecorrelation functionals to the Laplacian level of refinement by use of approximate kinetic-energy density functionals (KEDFs). Such deorbitalization is motivated by the prospect of reducing computational cost while recovering a strictly Kohn-Sham local potential framework (rather than the usual g...

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 ...