Interior eigenvalues from density matrix expansions in quantum mechanical molecular dynamics (Q2875010)
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scientific article; zbMATH DE number 6329835
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| English | Interior eigenvalues from density matrix expansions in quantum mechanical molecular dynamics |
scientific article; zbMATH DE number 6329835 |
Statements
13 August 2014
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Born-Oppenheimer molecular dynamics
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density functional theory
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density matrix purification
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Fermi operator expansion
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homo-lumo gap
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interior eigenvalues
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linear scaling electronic structure theory
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matrix functions
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nonmonotonic expansion
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recursive expansion
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scale-and-fold acceleration
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trace-correcting purification
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Interior eigenvalues from density matrix expansions in quantum mechanical molecular dynamics (English)
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0.6863856911659241
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0.6739872097969055
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0.6658221483230591
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0.6576542854309082
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