Expansion of the density-functional energy components Ec and Tc in terms of moments of the electron density

Shubin Liu, Ágnes Nagy, and Robert G. Parr
Phys. Rev. A 59, 1131 – Published 1 February 1999
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Abstract

Starting from known identities in density-functional theory, it is shown that for finite electronic systems the density functionals Ecλ[ρ] and Tcλ[ρ] can be expanded in terms of powers of the classical moments xqyrzsρ of the electron density, with the expansion coefficients of the two series related in a simple way. For neutral atoms and coupling constant λ=1, two-term universal linear expansions are demonstrated to be reasonably accurate: Ec[ρ]=0.1659ρlnZ+0.00040rρZ and Tc[ρ]=0.1659ρlnZ0.00080rρZ, where Z is the atomic number. The factors lnZ and Z in these formulas are rationalized.

  • Received 20 July 1998

DOI:https://doi.org/10.1103/PhysRevA.59.1131

©1999 American Physical Society

Authors & Affiliations

Shubin Liu1,2, Ágnes Nagy3, and Robert G. Parr1

  • 1Department of Chemistry, University of North Carolina, Chapel Hill, North Carolina 27599-3290
  • 2Department of Biochemistry and Biophysics, School of Medicine, University of North Carolina, Chapel Hill, North Carolina 27599-3290
  • 3Institute of Theoretical Physics, Kossuth Lajos University, H-4010 Debrecen, Hungary

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Vol. 59, Iss. 2 — February 1999

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