In this talk, the speaker will introduce the recently developed open source electronic structure code SPARC: Simulation Package for Ab-initio Real-space Calculations. SPARC is a real-space high-order finite-difference code that can perform Kohn–Sham density functional theory (DFT) calculations for systems of any dimensionality, e.g., molecules, surfaces, and crystals, in both static and dynamic settings, for local, semilocal, and hybrid exchange-correlation functionals. It is straightforward to install/use, having very few dependencies on external libraries. SPARC is highly competitive with established planewave codes, demonstrating comparable performance on a small number of processors and increasing advantages with increasing number of processors. Notably, for systems with O(100–500) atoms, SPARC brings solution times down to a few seconds on large-scale parallel machines, outperforming state-of-the-art planewave codes by an order of magnitude or more.

SPARC: Simulation package for ab-initio real-space calculations

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