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

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...

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Veröffentlicht in:	Computer physics communications 2022-10, Vol.279, p.108424, Article 108424
Hauptverfasser:	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
Format:	Artikel
Sprache:	eng
Schlagworte:	Density functional theory Kohn-Sham solver MATHEMATICS AND COMPUTING MATLAB Numerical algorithms Plane-wave basis set
Online-Zugang:	Volltext
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