Towards an exact orbital-free single-particle kinetic energy density for the inhomogeneous electron liquid in the Be atom

A. Krishtal, N. H. March, C. van Alsenoy

Research output: Contribution to journalLetterpeer-review

Abstract

Holas and March [Phys. Rev. A51, 2040 (1995)] wrote the gradient of the one-body potential V(r) in terms of low-order derivatives of the idempotent Dirac density matrix built from a single Slater determinant of Kohn-Sham orbitals. Here, this is first combined with the study of Dawson and March [J. Chem. Phys. 81, 5850 (1984)] to express the single-particle kinetic energy density of the Be atom ground-state in terms of both the electron density n(r) and potential V(r). While this is the more compact formulation, we then, by removing V(r), demonstrate that the ratio t(r)/n(r) depends, though non-locally, only on the single variable n'(r)/n(r), no high-order gradients entering for the spherical Be atom.

Original languageEnglish (US)
Pages (from-to)693-697
Number of pages5
JournalPhysics and Chemistry of Liquids
Volume49
Issue number5
DOIs
StatePublished - Sep 2011
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry
  • Materials Chemistry

Keywords

  • Electron density n
  • Gradient quotient n'/n
  • Orbital-free kinetic energy

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