Orbital-free kinetic-energy functionals for the nearly free electron gas

Yan Alexander Wang, Niranjan Govind, Emily A. Carter

Research output: Contribution to journalArticlepeer-review

141 Scopus citations

Abstract

We present an improvement over the Wang-Teter, Perrot, and Smargiassi-Madden kinetic-energy functionals without going beyond linear-response theory and without introducing a density-dependent kernel. The improved functionals were tested on bulk aluminum, and excellent results were obtained. Accurate density-functional calculations using the new functionals on systems larger than one can study by traditional Kohn-Sham methods are demonstrated.

Original languageEnglish (US)
Pages (from-to)13465-13471
Number of pages7
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume58
Issue number20
DOIs
StatePublished - 1998
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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