Optimized local basis set for Kohn-Sham density functional theory (Q440653)
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scientific article; zbMATH DE number 6068247
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| English | Optimized local basis set for Kohn-Sham density functional theory |
scientific article; zbMATH DE number 6068247 |
Statements
Optimized local basis set for Kohn-Sham density functional theory (English)
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19 August 2012
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electronic structure
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Kohn-Sham density functional theory
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optimized local basis set
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discontinuous Galerkin
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trace minimization
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molecular dynamics
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Pulay force
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GMRES
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preconditioning
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0.87799764
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0.8779351
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0.8772304
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0.8679408
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0.8675332
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0.86435753
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0.86382353
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0.86346644
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