Journal
SOFTWAREX
Volume 15, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.softx.2021.100709
Keywords
Kohn-Sham; Density functional theory; Electronic structure; Real-space; Finite-differences
Categories
Funding
- U.S. Department of Energy, Office of Science [DE-SC0019410]
- U.S. Department of Energy [DE-AC52-07NA27344]
- Advanced Simulation & Computing/Physics & Engineering Models program at LLNL
- U.S. National Science Foundation [MRI-1828187]
- U.S. Department of Energy (DOE) [DE-SC0019410] Funding Source: U.S. Department of Energy (DOE)
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SPARC is a simulation package for ab-initio real-space calculations that can perform KohnSham density functional theory calculations for isolated and extended systems, showing competitive performance and faster solution times compared to plane-wave codes on large-scale parallel computers.
We present SPARC: Simulation Package for Ab-initio Real-space 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 state-of-the-art 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 large-scale parallel computers, outperforming planewave counterparts by an order of magnitude and more. (C) 2021 The Author(s). Published by Elsevier B.V.
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