Quasi-continuum orbital-free density-functional theory: a route to multi-million atom non-periodic DFT calculation (Q1019325)
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scientific article; zbMATH DE number 5560653
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| English | Quasi-continuum orbital-free density-functional theory: a route to multi-million atom non-periodic DFT calculation |
scientific article; zbMATH DE number 5560653 |
Statements
Quasi-continuum orbital-free density-functional theory: a route to multi-million atom non-periodic DFT calculation (English)
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2 June 2009
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Quasi-continuum
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Density-functional theory (DFT)
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Finite-elements
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Calculus of variations
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Vacancies in aluminium
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0.7864273190498352
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0.7584755420684814
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0.7537857890129089
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0.7484723329544067
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0.7446990013122559
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