KSSOLV 2.0: An efficient MATLAB toolbox for solving the Kohn-Sham equations with plane-wave basis set

Shizhe Jiao; Zhenlin Zhang; Kai Wu; Lingyun Wan; Huanhuan Ma; Jielan Li; Sheng Chen; Xinming Qin; Jie Liu; Zijing Ding; Jinlong Yang; Yingzhou Li; Wei Hu; Lin Lin; Chao Yang

doi:10.1016/j.cpc.2022.108424

arXiv · 2206.01993

KSSOLV 2.0: An efficient MATLAB toolbox for solving the Kohn-Sham equations with plane-wave basis set

Shizhe Jiao·Zhenlin Zhang·Kai Wu·Lingyun Wan·Huanhuan Ma·Jielan Li·Sheng Chen·Xinming Qin·Jie Liu·Zijing Ding·Jinlong Yang·Yingzhou Li·Wei Hu·Lin Lin·Chao Yang

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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.

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Shizhe Jiao, Zhenlin Zhang, Kai Wu, Lingyun Wan, Huanhuan Ma, Jielan Li, Sheng Chen, Xinming Qin, Jie Liu, Zijing Ding, Jinlong Yang, Yingzhou Li, Wei Hu, Lin Lin, Chao Yang. 2022-06-04. KSSOLV 2.0: An efficient MATLAB toolbox for solving the Kohn-Sham equations with plane-wave basis set. https://doi.org/10.1016/j.cpc.2022.108424

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