SPARC: Simulation Package for Ab-initio Real-space Calculations
SPARC is an open-source software package for the accurate, efficient, and scalable solution of the Kohn-Sham equations. The package is straightforward to install/use and highly competitive with state-of-the-art planewave codes, demonstrating comparable performance on a small number of processors and order-of-magnitude advantages as the number of processors increases. Notably, the current version of SPARC brings solution times down to a few seconds for systems with O(100-500) atoms on large-scale parallel computers, outperforming planewave counterparts by an order of magnitude and more. Current/future versions will target similar solution times for large-scale systems containing many thousands of atoms, and the efficient solution of systems containing a hundred thousand atoms and more.
Accuracy/Examples
Performance
Publications
I. Q. Xu, A. Sharma, B. Comer, H. Huang, E. Chow, A.J. Medford, J.E. Pask, and P. Suryanarayana, 2021. SPARC: Simulation Package for Ab-initio Real-space Calculations. SoftwareX , 15, p.100709.
II. S. Ghosh, and P. Suryanarayana, 2017. SPARC: Accurate and efficient finite-difference formulation and parallel implementation of Density Functional Theory: Extended systems. Computer Physics Communications, 216, pp.109-125.
III. S. Ghosh, and P. Suryanarayana, 2017. SPARC: Accurate and efficient finite-difference formulation and parallel implementation of Density Functional Theory: Isolated clusters. Computer Physics Communications, 212, pp.189-204.