Exchange energy in the local Airy gas approximation

Article

关键词: GENERALIZED GRADIENT APPROXIMATION;    DENSITY-FUNCTIONAL-THEORY;    CHARGE-DENSITY;    ALL-ELECTRON;    SEMICONDUCTORS;    SURFACES;    ACCURATE;   

DOI  :  10.1103/PhysRevB.62.10046

来源: SCIE

【 摘 要 】

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.

【 授权许可】

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