Density-functional theory calculations for poly-atomic systems: Electronic structure, static and elastic properties and ab initio molecular dynamics (Q1967233)
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| Language | Label | Description | Also known as |
|---|---|---|---|
| English | Density-functional theory calculations for poly-atomic systems: Electronic structure, static and elastic properties and ab initio molecular dynamics |
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Density-functional theory calculations for poly-atomic systems: Electronic structure, static and elastic properties and ab initio molecular dynamics (English)
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20 March 2000
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density-functional
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local-density
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generalized gradient
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pseudopotentials
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plane-wave basis
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super cell
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molecular dynamics
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structure optimization
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total-energy
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potential-energy surfaces
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chemical binding
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diffusion
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surface reactions
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crystals
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defects in crystals
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surfaces
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molecules
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