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Exchange energy in ...
Abstract
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- The Airy gas model of the edge electron gas is used to construct an exchange-energy functional that is an alternative to those obtained in the local-density and generalized-gradient approximations. Test calculations for rare-gas atoms, molecules, solids, and surfaces show that the Airy gas functional performs better than the local-density approximation in all cases and better than the generalized-gradient approximation for solids and surfaces.
Keyword
- generalized gradient approximation
- density-functional-theory
- charge-density
- all-electron
- semiconductors
- surfaces
- accurate
Publication and Content Type
- ref (subject category)
- art (subject category)
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