Direct minimization for ensemble electronic structure calculations (Q2398481)
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scientific article
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| English | Direct minimization for ensemble electronic structure calculations |
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Direct minimization for ensemble electronic structure calculations (English)
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16 August 2017
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quasi-Newton method
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nonlinear conjugate gradient
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ensemble optimization
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electronic structure
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Stiefel manifold
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numerical examples
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density functional theory
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0.795124888420105
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0.7651239633560181
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0.7617351412773132
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0.7395550012588501
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0.7333562970161438
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