Supporting Information for SPARC: Simulation Package for Ab-initio Real-space Calculations
Published: 29 December 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.
Institutions
Georgia Institute of Technology, Lawrence Livermore National Laboratory
Categories
Density Functional Theory