Phys. Rev. A 59, 3349 - 3354 (1999)

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

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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

Received 16 November 1998

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(M-2/k)k and Ex=∑k=14Ck(M-1/k)k fit the neutral atoms He through Xe with standard deviations of 0.26% and 0.70%, respectively.


©1999 The American Physical Society

URL: http://link.aps.org/doi/10.1103/PhysRevA.59.3349
DOI: 10.1103/PhysRevA.59.3349
PACS: 31.15.Ew, 03.65.Db

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