SPARC: Simulation Package for Abinitio Realspace Calculations
Abstract
We present SPARC: Simulation Package for Abinitio Realspace Calculations. SPARC can perform KohnSham density functional theory calculations for isolated systems such as molecules as well as extended systems such as crystals and surfaces, in both static and dynamic settings. It is straightforward to install/use and highly competitive with stateoftheart planewave codes, demonstrating comparable performance on a small number of processors and increasing advantages as the number of processors grows. Notably, SPARC brings solution times down to a few seconds for systems with O(100 500) atoms on largescale parallel computers, outperforming planewave counterparts by an order of magnitude and more.
 Publication:

SoftwareX
 Pub Date:
 July 2021
 DOI:
 10.1016/j.softx.2021.100709
 arXiv:
 arXiv:2005.10431
 Bibcode:
 2021SoftX..1500709X
 Keywords:

 KohnSham;
 Density functional theory;
 Electronic structure;
 Realspace;
 Finitedifferences;
 Physics  Computational Physics;
 Condensed Matter  Materials Science
 EPrint:
 17 pages, 3 figures