KSSOLV 2.0: An efficient MATLAB toolbox for solving the Kohn-Sham equations with plane-wave basis set
Abstract
KSSOLV (Kohn-Sham Solver) is a MATLAB toolbox for performing Kohn-Sham density functional theory (DFT) calculations with a plane-wave basis set. KSSOLV 2.0 preserves the design features of the original KSSOLV software to allow users and developers to easily set up a problem and perform ground-state calculations as well as to prototype and test new algorithms. Furthermore, it includes new functionalities such as new iterative diagonalization algorithms, k-point sampling for electron band structures, geometry optimization and advanced algorithms for performing DFT calculations with local, semi-local, and hybrid exchange-correlation functionals. It can be used to study the electronic structures of both molecules and solids. We describe these new capabilities in this work through a few use cases. We also demonstrate the numerical accuracy and computational efficiency of KSSOLV on a variety of examples.
Cite
@article{arxiv.2206.01993,
title = {KSSOLV 2.0: An efficient MATLAB toolbox for solving the Kohn-Sham equations with plane-wave basis set},
author = {Shizhe Jiao and Zhenlin Zhang and Kai Wu and Lingyun Wan and Huanhuan Ma and Jielan Li and Sheng Chen and Xinming Qin and Jie Liu and Zijing Ding and Jinlong Yang and Yingzhou Li and Wei Hu and Lin Lin and Chao Yang},
journal= {arXiv preprint arXiv:2206.01993},
year = {2022}
}
Comments
25 pages, 11 figures, software release