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High-level correlated approach to the jellium surface energy, without uniform-gas input.

Authors
  • Constantin, Lucian A
  • Pitarke, J M
  • Dobson, J F
  • Garcia-Lekue, A
  • Perdew, John P
Type
Published Article
Journal
Physical review letters
Publication Date
Jan 25, 2008
Volume
100
Issue
3
Pages
36401–36401
Identifiers
PMID: 18233011
Source
Medline
License
Unknown

Abstract

We resolve the long-standing controversy over the metal surface energy: Density-functional methods that require uniform-electron-gas input agree with each other, but not with high-level correlated calculations such as Fermi hypernetted chain and diffusion Monte Carlo calculations that predict the uniform-gas correlation energy. Here we apply the inhomogeneous Singwi-Tosi-Land-Sjölander method, and find that the density functionals are indeed reliable (because the surface energy is bulklike). Our work also vindicates the use of uniform-gas-based nonlocal kernels in time-dependent density-functional theory.

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