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
Contributors:
Boqin Zhang, Xin Jing, Qimen Xu, Shashikant Kumar, Abhiraj Sharma, Lucas Erlandson, Sushree Jagriti Sahoo, Edmond Chow, Andrew J. Medford, John E. Pask, Phanish Suryanarayana

Description

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"

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. Run SPARC using input files .inpt, .ion and pseudopotential files saved in this dataset to get the corresponding results.

Institutions

Georgia Institute of Technology, Lawrence Livermore National Laboratory

Categories

Density Functional Theory

Licence