Density-functional formulas for atomic electronic energy components in terms of moments of the electron density

Ágnes Nagy, Shubin Liu, and Robert G. Parr
Phys. Rev. A 59, 3349 – Published 1 May 1999
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Abstract

Reasoning from known identities arising from scaling considerations, formulas in terms of only the moments of the electron density, Mk=rkρ, are developed for all energy components in the density-functional theory of the ground states of atoms. In particular, employing Hartree-Fock data for the first 54 atoms and many of their ions, it is demonstrated that formulas of the form TS=k=14Ak(M2/k)k and Ex=k=14Ck(M1/k)k fit the neutral atoms He through Xe with standard deviations of 0.26% and 0.70%, respectively.

  • Received 16 November 1998

DOI:https://doi.org/10.1103/PhysRevA.59.3349

©1999 American Physical Society

Authors & Affiliations

Ágnes Nagy1, Shubin Liu2, and Robert G. Parr2

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

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Vol. 59, Iss. 5 — May 1999

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