Kinetic-energy functionals studied by surface calculations

Levente Vitos, Hans Lomholt Skriver, J. Kollár

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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 Weizsacker term. Based on this, we propose a simple one-parameter Pade's approximation, which reproduces the exact Kohn-Sham surface kinetic energy over the entire range of metallic densities.
Original languageEnglish
JournalPhysical Review B
Volume57
Issue number19
Pages (from-to)12611-12615
ISSN2469-9950
DOIs
Publication statusPublished - 1998

Bibliographical note

Copyright (1998) by the American Physical Society.

Keywords

  • SYSTEMS
  • METAL-SURFACES
  • ATOMS
  • INITIO MOLECULAR-DYNAMICS
  • APPROXIMATIONS
  • GRADIENT CORRECTION
  • DENSITY FUNCTIONALS

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