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

TL;DR

SPARC is a user-friendly, high-performance real-space DFT simulation package capable of efficiently handling isolated and extended systems, outperforming traditional planewave codes especially on large-scale parallel computers.

Contribution

The paper introduces SPARC, a novel real-space DFT code that is easy to install and demonstrates superior scalability and performance compared to existing planewave-based methods.

Findings

SPARC achieves solution times of a few seconds for systems with 100-500 atoms.

It outperforms planewave codes by an order of magnitude on large-scale parallel computers.

SPARC's performance scales favorably with increasing processor count.

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 $\mathcal{O}(100-500)$ atoms on large-scale parallel computers, outperforming planewave counterparts by an order of magnitude and more.