Optimized Gaussian exponents for Goedecker-Teter-Hutter pseudopotentials

TL;DR

This paper presents optimized Gaussian exponents for pseudopotentials of certain elements, improving computational efficiency in density functional theory by using more localized basis functions.

Contribution

The authors optimized Gaussian exponents for specific pseudopotentials, showing that fewer exponents can effectively describe multiple elements, enhancing computational speed.

Findings

Gaussian exponents are more localized after optimization.

Three exponents suffice for multiple elements.

Optimized exponents improve DFT computational efficiency.

Abstract

We have optimized the exponents of Gaussian s and p basis functions for the elements H, B-F, and Al-Cl using the pseudopotentials of Goedecker, Teter, and Hutter [Phys. Rev. B 54, 1703 (1996)] by minimizing the total energy of dimers. We found that this procedure causes the Gaussian to be somewhat more localized than the usual procedure, where the exponents are optimized for atoms. We further found that three exponents, equal for s and p orbitals, are sufficient to reasonably describe the electronic structure of all elements that we have studied. For Li and Be results are presented for pseudopotentials of Hartwigsen et al. [Phys. Rev. B 58, 3641 (1998)]. We expect that our exponents will be useful for density functional theory studies where speed is important.