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KSSOLV—a MATLAB toolbox for solving the Kohn-Sham equations
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Authors:
Chao Yang
Lawrence Berkeley National Laboratory, Berkeley, CA
Juan C. Meza
Lawrence Berkeley National Laboratory, Berkeley, CA
Byounghak Lee
Lawrence Berkeley National Laboratory, Berkeley, CA
Lin-Wang Wang
Lawrence Berkeley National Laboratory, Berkeley, CA
2009 Article
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Refereed
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ACM Transactions on Mathematical Software (TOMS)
TOMS Homepage
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Volume 36 Issue 2, March 2009
Article No. 10
ACM
New York, NY
, USA
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doi>
10.1145/1499096.1499099
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Tags:
algorithms
applications
density functional theory
design
direct constrained minimization
electronic structure calculation
kohn-sham equations
nonlinear eigenvalue problem
planewave discretization
pseudopotential
self-consistent field iteration
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