Daubechies wavelets as a basis set for density functional pseudopotential calculations

TL;DR

This paper presents a detailed method for using Daubechies wavelets as an efficient and accurate basis set in density functional pseudopotential calculations, implemented in the ABINIT software.

Contribution

It introduces a systematic approach leveraging Daubechies wavelets for electronic structure calculations, highlighting their orthogonality and localization advantages.

Findings

High systematic convergence observed

Excellent parallel computation efficiency

Effective implementation in ABINIT software

Abstract

Daubechies wavelets are a powerful systematic basis set for electronic structure calculations because they are orthogonal and localized both in real and Fourier space. We describe in detail how this basis set can be used to obtain a highly efficient and accurate method for density functional electronic structure calculations. An implementation of this method is available in the ABINIT free software package. This code shows high systematic convergence properties, very good performances and an excellent efficiency for parallel calculations.