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

We present SPARC: Simulation Package for Ab-initio Real-space Calculations. SPARC can perform Kohn–Sham density functional theory calculations isolated systems such as molecules well extended crystals and surfaces, in both static dynamic settings. It is straightforward to install/use highly competitive with state-of-the-art planewave codes, demonstrating comparable performance on a small number of processors increasing advantages the grows. Notably, brings solution times down few seconds O(100–500) atoms large-scale parallel computers, outperforming counterparts by an order magnitude more.