Phys. Rev. A 59, 3349 - 3354 (1999)Density-functional formulas for atomic electronic energy components in terms of moments of the electron density
Ágnes Nagy1, Shubin Liu2, and Robert G. Parr2 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 [ Abstract | Previous article | Next article | Issue 5 ] |
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