An efficient procedure for the development of optimized Projector Augmented Wave basis functions

TL;DR

This paper introduces an efficient evolutionary algorithm-based procedure for constructing optimized PAW basis functions, simplifying the development process and improving accuracy for DFT calculations, demonstrated with gallium.

Contribution

The paper presents a novel, automated method for generating PAW basis sets that enhances efficiency and accuracy, addressing limitations in existing PAW implementations.

Findings

Optimized PAW basis sets accurately reproduce atomic scattering properties.

The procedure reduces computational cost while maintaining result accuracy.

Demonstrated effective for gallium with improved convergence.

Abstract

In the Projector Augmented Wave (PAW) method, a local potential, basis functions, and projector functions form an All-Electron (AE) basis for valence wave functions in the application of Density Functional Theory (DFT). The construction of these potentials, basis functions and projector functions for each element can be complex, and several codes capable of utilizing the PAW method have been otherwise prevented from its use by the lack of PAW basis sets for all atoms. We have developed a procedure that improves the ease and efficiency of construction of PAW basis sets. An evolutionary algorithm is used to optimize PAW basis sets to accurately reproduce scattering properties of the atom and which converge well with respect to the energy cutoff in a planewave basis. We demonstrate the procedure for the case of Ga with the 4s, 4p, and 3d electrons treated as valence. Calculations with this Ga PAW basis set are efficient and reproduce results of linearized augmented plane wave (LAPW) calculations. We also discuss the relationship between total energy convergence with respect to the energy cutoff and the magnitude of the matching radius of the PAW set.