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

Published: 29-12-2020| Version 1 | DOI: 10.17632/mcgvnnmf78.1
Contributors:
Qimen Xu,
Abhiraj Sharma,
Benjamin Comer,
Hua Huang,
Edmond Chow,
Andrew Medford,
John Pask,
Phanish Suryanarayana

Description

SPARC is a highly accurate and efficient code for performing real-space Kohn-Sham Density Functional Theory (DFT) simulations. The dataset here corresponds to the examples and tests studied in the paper titled "SPARC: Simulation Package for Ab-initio Real-space Calculations".

Files

Steps to reproduce

1. Download the SPARC code from https://github.com/SPARC-X/SPARC.git. 2. Follow the instructions in README to install SPARC. 3. Use the input files for the test systems provided in this dataset to run the tests using SPARC.