Version 2.0.0 -- SPARC: Simulation Package for Ab-initio Real-space Calculations
Computational Physics
2024-05-02 v2 Materials Science
Abstract
SPARC is an accurate, efficient, and scalable real-space electronic structure code for performing ab initio Kohn-Sham density functional theory calculations. Version 2.0.0 of the software provides increased efficiency, and includes spin-orbit coupling, dispersion interactions, and advanced semilocal as well as hybrid exchange-correlation functionals, where it outperforms state-of-the-art planewave codes by an order of magnitude and more, with increasing advantages as the number of processors is increased. These new features further expand the range of physical applications amenable to first principles investigation.
Cite
@article{arxiv.2305.07679,
title = {Version 2.0.0 -- SPARC: Simulation Package for Ab-initio Real-space Calculations},
author = {Boqin Zhang and Xin Jing and Qimen Xu and Shashikant Kumar and Abhiraj Sharma and Lucas Erlandson and Sushree Jagriti Sahoo and Edmond Chow and Andrew J. Medford and John E. Pask and Phanish Suryanarayana},
journal= {arXiv preprint arXiv:2305.07679},
year = {2024}
}
Comments
13 pages, 2 figures