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
Topics & Concepts
Kohn–Sham equationsSolverMATLABBasis setPlane waveBasis (linear algebra)Computer scienceToolboxComputational scienceHybrid functionalDensity functional theorySet (abstract data type)AlgorithmApplied mathematicsMathematicsPhysicsQuantum mechanicsGeometryProgramming languageOperating systemAdvanced Chemical Physics StudiesCatalysis and Oxidation ReactionsInorganic Fluorides and Related Compounds