Efficient iterative method for solving the Dirac-Kohn-Sham density functional theory (Q347712)
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scientific article; zbMATH DE number 6659708
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| English | Efficient iterative method for solving the Dirac-Kohn-Sham density functional theory |
scientific article; zbMATH DE number 6659708 |
Statements
Efficient iterative method for solving the Dirac-Kohn-Sham density functional theory (English)
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5 December 2016
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relativistic density functional theory
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Dirac-Kohn-Sham equations
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spin-orbit coupling
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iterative methods
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LOBPCG-F
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variational collapse
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spectral pollution
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0.7485496401786804
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0.7365623116493225
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0.7114430069923401
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0.7068794965744019
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0.7028530836105347
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