Adaptive local basis set for Kohn-Sham density functional theory in a discontinuous Galerkin framework. II: force, vibration, and molecular dynamics calculations (Q1685442): Difference between revisions
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Latest revision as of 21:49, 18 April 2024
scientific article
| Language | Label | Description | Also known as |
|---|---|---|---|
| English | Adaptive local basis set for Kohn-Sham density functional theory in a discontinuous Galerkin framework. II: force, vibration, and molecular dynamics calculations |
scientific article |
Statements
Adaptive local basis set for Kohn-Sham density functional theory in a discontinuous Galerkin framework. II: force, vibration, and molecular dynamics calculations (English)
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14 December 2017
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electronic structure
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Kohn-Sham density functional theory
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discontinuous Galerkin
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adaptive local basis set
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Hellmann-Feynman force
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Pulay force
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molecular dynamics
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