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

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

doi:10.1016/j.cpc.2022.108424

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

Journal Article · 05 June 2022 · Computer Physics Communications

DOI: https://doi.org/10.1016/j.cpc.2022.108424 · OSTI ID:1994357

Jiao, Shizhe ^[1]; Zhang, Zhenlin ^[1]; Wu, Kai ^[1]; Wan, Lingyun ^[1]; Ma, Huanhuan ^[1]; Li, Jielan ^[1]; Chen, Sheng ^[1]; Qin, Xinming ^[1]; Liu, Jie ^[1]; Ding, Zijing ^[1]; Yang, Jinlong ^[1];

^[2];

^[1];

^[3];

^[4]

University of Science and Technology Hefei (China)
Fudan University, Shanghai (China)
University of California, Berkeley, CA (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). Applied Mathematics and Computational Research Division
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). Applied Mathematics and Computational Research Division

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. So, 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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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR); National Natural Science Foundation of China; School of Future Technology; Chinese Academy of Sciences; National Key Research and Development Program of China; Anhui Initiative in Quantum Information Technologies; Central Universities

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 1994357

Journal Information:: Computer Physics Communications, Journal Name: Computer Physics Communications Vol. 279; ISSN 0010-4655

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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