SPARC
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SPARC (Simulation Package for Ab-initio Real Space Calculations) 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. 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.
SPARC is installed at Hive and PACE, Georgia Institute of Technology and Quartz, Lawrence Livermore National Laboratory
Software Application
Supercomputers
Documentation
Publications
Xu, Q., Sharma, A., Comer, B., Huang, H., Chow, E., Medford, A.J., Pask, J.E. and Suryanarayana, P., 2020. SPARC: Simulation Package for Ab-initio Real-space Calculations. arXiv preprint arXiv:2005.10431.
Ghosh, S. and Suryanarayana, P., 2017. SPARC: Accurate and efficient finite-difference formulation and parallel implementation of Density Functional Theory: Extended systems. Computer Physics Communications, 216, pp.109-125.