SPARC: Simulation Package for Ab-initio Real-space Calculations

2020/05/21 by Qimen Xu, Xu, Qimen, Abhiraj Sharma +13 · 4 citations
Chemistry · Materials Science · Physics and Astronomy · #Advanced Chemical Physics Studies #Computational Physics (physics.comp-ph) #FOS: Physical sciences #Machine Learning in Materials Science #Materials Science (cond-mat.mtrl-sci) #Zeolite Catalysis and Synthesis

paper · pdf · doi:10.48550/arxiv.2005.10431

openalex publication_date 2020/05/21 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28

Abstract

We present SPARC: Simulation Package for Ab-initio Real-space Calculations. SPARC can perform Kohn-Sham 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.

Citations

• Optimization algorithm for the generation of ONCV pseudopotentials
• NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations
• VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data
• Efficient iterative schemes forab initiototal-energy calculations using a plane-wave basis set
• Self-Consistent Equations Including Exchange and Correlation Effects

Cited by

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Related

• Version 2.0.0 -- SPARC: Simulation Package for Ab-initio Real-space Calculations
• M-SPARC: MATLAB-Simulation Package for Ab-initio Real-space Calculations
• Version 2.0.0 -- M-SPARC: Matlab-Simulation Package for Ab-initio Real-space Calculations
• SPARC-X-API: Versatile Python Interface for Real-space Density Functional Theory Calculations
• GPU acceleration of hybrid functional calculations in the SPARC electronic structure code