Phys. Rev. Lett. 55, 1665–1668 (1985)Accurate Density Functional for the Energy: Real-Space Cutoff of the Gradient Expansion for the Exchange HoleSee Also: Erratum Received 11 July 1985; published in the issue dated 14 October 1985 The density-gradient expansion of the fermion exchange hole is analyzed in real space. Unlike the local-density approximation, the second-order gradient-expansion approximation is found to violate two important properties of the exact hole: The exact hole is negative everywhere, and represents a deficit of one electron. Imposition of these exact constraints leads to an accurate new density functional for the exchange energy. Residual errors in the exchange energy for atoms are about 1% of this quantity. The new functional approximation may be generalized to include correlation. © 1985 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevLett.55.1665
DOI:
10.1103/PhysRevLett.55.1665
PACS:
31.10.+z, 71.10.+x, 71.45.Gm
See AlsoErratum: John P. Perdew, Accurate Density Functional for the Energy: Real-Space Cutoff of the Gradient Expansion for the Exchange Hole, Phys. Rev. Lett. 55, 2370 (1985). |
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