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APS » Journals » Phys. Rev. Lett. » Volume 38 » Issue 18
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Phys. Rev. Lett. 38, 1030–1033 (1977)

Corrections to the Local Density Approximation: Gradient Expansion versus Wave-Vector Analysis for the Metallic Surface Problem

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J. P. Perdew* and D. C. Langreth*
Department of Physics, Rutgers University, New Brunswick, New Jersey 08903

V. Sahni†
The New School of Liberal Arts, Brooklyn College of the City University of New York, Brooklyn, New York 11210

Received 12 January 1977; published in the issue dated 2 May 1977

We present strong evidence that the first gradient correction to the local density approximation for exchange and correlation is inappropriate near physical metallic surfaces, in that it fails to improve the energy and worsens the density profile. Further evidence is presented for the validity of the wave-vector analysis procedure, in that it is shown to be correct both for slowly varying and for rapidly varying density profiles.

© 1977 The American Physical Society

URL:
http://link.aps.org/doi/10.1103/PhysRevLett.38.1030
DOI:
10.1103/PhysRevLett.38.1030
PACS:

*Work supported in part by the National Science Foundation, Grant No. DMR 75-09804.

†Work supported in part by a grant from the City University of New York Faculty Research Program.

 
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