Density-functional theory calculations for poly-atomic systems: Electronic structure, static and elastic properties and ab initio molecular dynamics (Q1967233)

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scientific article; zbMATH DE number 1414009
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    Density-functional theory calculations for poly-atomic systems: Electronic structure, static and elastic properties and ab initio molecular dynamics
    scientific article; zbMATH DE number 1414009

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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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