Analytic form for a nonlocal kinetic energy functional with a density-dependent kernel for orbital-free density functional theory under periodic and Dirichlet boundary conditions

Gregory S. Ho, Vincent L. Lignères, Emily A. Carter

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Abstract

We derive an analytic form of the Wang-Govind-Carter (WGC) kinetic energy density functional (KEDF) with the density-dependent response kernel. A real-space aperiodic implementation of the WGC KEDF is then described and used in linear scaling orbital-free density functional theory (OF-DFT) calculations.

Original languageEnglish (US)
Article number045105
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume78
Issue number4
DOIs
StatePublished - Jul 8 2008

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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