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

License