SPARC v2.0.0: Spin-orbit coupling, dispersion interactions, and advanced exchange–correlation functionals

Abstract

SPARC is an accurate, efficient, and scalable real-space electronic structure code for performing ab initio Kohn–Sham density functional theory calculations. Version 2.0.0 of the software provides increased efficiency, and includes spin–orbit coupling, dispersion interactions, and advanced semilocal as well as hybrid exchange–correlation functionals, where it outperforms state-of-the-art planewave codes by an order of magnitude and more, with increasing advantages as the number of processors is increased. These new features further expand the range of physical applications amenable to first principles investigation.