First-principles density-functional calculations using localized spherical-wave basis sets

TL;DR

This paper investigates localized spherical-wave basis sets for density-functional calculations, demonstrating their accuracy and efficiency compared to plane-wave methods, and exploring parameter effects on molecules and crystalline silicon.

Contribution

It introduces and thoroughly examines localized spherical-wave basis sets for first-principles DFT calculations, showing their potential as a practical alternative to plane-wave bases.

Findings

Results agree well with plane-wave calculations.

Spherical-wave basis sets are accurate and systematically improvable.

Basis sets are computationally efficient and easy to handle.

Abstract

We present a detailed study of the use of localized spherical-wave basis sets, first introduced in the context of linear-scaling, in first-principles density-functional calculations. Several parameters that control the completeness of this basis set are fully investigated on systems such as molecules and bulk crystalline silicon. We find that the results are in good agreement with those obtained using the extended plane-wave basis set. Since the spherical-wave basis set is accurate, easy to handle, relatively small, and can be systematically improved, we expect it to be of use in other applications.