The Projector Augmented-wave Method

TL;DR

The paper provides a comprehensive, self-contained overview of the projector augmented-wave (PAW) method, detailing its theoretical foundation, practical implementation, and application examples in density-functional theory calculations.

Contribution

It offers a complete description of the PAW method, including theoretical background, implementation details, and practical application guidance.

Findings

Detailed theoretical framework of PAW method

Practical guidelines for applying PAW in DFT calculations

Examples demonstrating extraction of non-standard quantities

Abstract

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 first 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.