KSSOLV—a MATLAB toolbox for solving the Kohn-Sham equations
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Publication:2989066
DOI10.1145/1499096.1499099zbMath1364.65112WikidataQ113310553 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 problem; electronic structure calculation; pseudopotential; Kohn-Sham equations; density functional theory (DFT); direct constrained minimization (DCM); planewave discretization; self-consistent field iteration (SCF)
65Y15: Packaged methods for numerical algorithms
65H17: Numerical solution of nonlinear eigenvalue and eigenvector problems
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