Electronic structure packages: Two implementations of the projector augmented wave (PAW) formalism

摘要

The projector augmented wave (PAW) formalism developed by Bl?chl [Phys. Rev. B 50 (1994) 17953] is an accurate and efficient pseudopotential-like scheme for electronic structure calculations within density functional theory and is now implemented in several electronic structure codes. Some of these codes use an implementation of the formalism developed by Kresse et al. [Phys. Rev. B 59 (1999) 1758] which differs slightly from the original Bl?chl formalism and which can lead to different electronic structure results. In this paper, we analyze and illustrate the difference between the Bl?chl and Kresse PAW formulations.