Supporting Information for SPARC: Simulation Package for Ab-initio Real-space Calculations

Name: Supporting Information for SPARC: Simulation Package for Ab-initio Real-space Calculations
Creator: Qimen Xu
Published: 2020-12-29T07:42:26.985Z
Keywords: Density Functional Theory

Xu, Qimen; Sharma, Abhiraj; Comer, Benjamin; Huang, Hua; Chow, Edmond; Medford, Andrew; Pask, John; Suryanarayana, Phanish

doi:10.17632/mcgvnnmf78.1

Supporting Information for SPARC: Simulation Package for Ab-initio Real-space Calculations

Published: 29-12-2020| 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.