The purpose of this text is to give a self-contained description of the basic theory of the projector augmented-wave (PAW) method, as well as most of the details required to make the method work in practice. These two topics are covered in the rst two sections, while
the last is dedicated to examples of how to apply the PAW transformation when extracting non-standard quantities from a density-functional theory (DFT) calculation. The formalism is based on Blochl's original formulation of PAW, and the notation and extensions follow those used and implemented in the
gpaw code. |