Orbital-free kinetic-energy density functionals with a density-dependent kernel

Yan Alexander Wang, Niranjan Govind, E. Carter

Research output: Contribution to journalArticlepeer-review

196 Scopus citations

Abstract

We report linear-response kinetic-energy density functionals, which show significant improvement over the Wang-Teter, Perrot, Smargiassi-Madden, Wang-Govind-Carter functionals, yet still maintain (Formula presented) scaling. Numerical tests show that these functionals, which contain a double-density-dependent kernel, can reproduce the Kohn-Sham results almost exactly for several aluminum bulk phases. We further show that with a sensible choice of the uniform background density, energies of formation for the low-index aluminum surfaces, where the density variations are very large, can be reproduced to within reasonable accuracy.

Original languageEnglish (US)
Pages (from-to)16350-16358
Number of pages9
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume60
Issue number24
DOIs
StatePublished - 1999
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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