Supporting Information for Version 2.0.0 - SPARC: Simulation Package for Ab-initio Real-space Calculations
Published: 10 May 2023| Version 1 | DOI: 10.17632/mvsc6cznrm.1
Sushree Jagriti Sahoo,
Andrew J. Medford,
John E. Pask,
SPARC is an accurate, efficient, and scalable real-space electronic structure code for performing ab initio Kohn-Sham density functional theory calculations. The dataset here corresponds to the examples and tests studied in the paper titled "Version 2.0.0 - SPARC: Simulation Package for Ab-initio Real-space Calculations"
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. Run SPARC using input files .inpt, .ion and pseudopotential files saved in this dataset to get the corresponding results.
Georgia Institute of Technology, Lawrence Livermore National Laboratory
Density Functional Theory