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