Kinetic-energy functionals studied by surface calculations

L. Vitos, H. Skriver, J. Kollár

Research output: Contribution to journalArticle

18 Citations (Scopus)

Abstract

The self-consistent jellium model of metal surfaces is used to study the accuracy of a number of semilocal kinetic-energy functionals for independent particles. It is shown that the poor accuracy exhibited by the gradient expansion approximation and most of the semiempirical functionals in the low density, high gradient limit may be subtantially improved by including locally a von Weizsäcker term. Based on this, we propose a simple one-parameter Padé’s approximation, which reproduces the exact Kohn-Sham surface kinetic energy over the entire range of metallic densities.

Original languageEnglish
Pages (from-to)12611-12615
Number of pages5
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume57
Issue number19
DOIs
Publication statusPublished - Jan 1 1998

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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