A wavelet-based Projector Augmented-Wave (PAW) method: reaching frozen-core all-electron precision with a systematic, adaptive and localized wavelet basis set

TL;DR

This paper introduces a wavelet-based PAW method that achieves frozen-core all-electron precision and enables large-scale, order-N simulations, implemented in ABINIT and BigDFT for versatile applications.

Contribution

The paper develops a systematic, adaptive, and localized wavelet basis set for PAW, enhancing precision and scalability in electronic structure calculations.

Findings

Achieves frozen-core all-electron precision with wavelet-PAW

Enables large-scale and order-N simulations

Successfully implemented in ABINIT and BigDFT

Abstract

We present a Projector Augmented-Wave~(PAW) method based on a wavelet basis set. We implemented our wavelet-PAW method as a PAW library in the ABINIT package [http://www.abinit.org] and into BigDFT [http://www.bigdft.org]. We test our implementation in prototypical systems to illustrate the potential usage of our code. By using the wavelet-PAW method, we can simulate charged and special boundary condition systems with frozen-core all-electron precision. Furthermore, our work paves the way to large-scale and potentially order-N simulations within a PAW method.