KSSOLV—a MATLAB toolbox for solving the Kohn-Sham equations
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Publication:2989066
DOI10.1145/1499096.1499099zbMath1364.65112OpenAlexW2066898005WikidataQ113310553 ScholiaQ113310553MaRDI QIDQ2989066
Chao Yang, Lin-Wang Wang, Juan C. Meza, Byounghak Lee
Publication date: 19 May 2017
Published in: ACM Transactions on Mathematical Software (Search for Journal in Brave)
Full work available at URL: https://doi.org/10.1145/1499096.1499099
nonlinear eigenvalue problemelectronic structure calculationpseudopotentialKohn-Sham equationsdensity functional theory (DFT)direct constrained minimization (DCM)planewave discretizationself-consistent field iteration (SCF)
Packaged methods for numerical algorithms (65Y15) Numerical solution of nonlinear eigenvalue and eigenvector problems (65H17)
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