In:
Proceedings of the National Academy of Sciences, Proceedings of the National Academy of Sciences, Vol. 76, No. 6 ( 1979-06), p. 2522-2526
Abstract:
A local density functional theory of the ground electronic states of atoms and molecules is generated from three assumptions: ( i ) The energy functional is local. ( ii ) The chemical potential of a neutral atom is zero. ( iii ) The energy of a neutral atom of atomic number Z is -0.6127 Z 7/3 . The energy functional is shown to have the form [Formula: see text] where A 0 =6.4563 and B 0 =1.0058. The first term represents the electronic kinetic energy, the second term represents the electron—electron repulsion energy for N electrons, and the third term is the nucleus—electron attraction energy. The energy E and the electron density ρ are obtained and discussed in detail for atoms; their general properties are described for molecules. For any system the density becomes zero continuously at a finite distance from nuclei, and contours of the density are contours of the bare-nuclear potential v . For an atomic species of fractional charge q = 1 - ( N/Z ), an energy formula is obtained, [Formula: see text] which fits Hartree—Fock energies of 625 atoms and ions with root-mean-square error of 0.0270. A more general local density functional involving a coefficient B(N) = B 0 N 2/3 + B 1 is briefly considered.
Type of Medium:
Online Resource
ISSN:
0027-8424
,
1091-6490
DOI:
10.1073/pnas.76.6.2522
Language:
English
Publisher:
Proceedings of the National Academy of Sciences
Publication Date:
1979
detail.hit.zdb_id:
209104-5
detail.hit.zdb_id:
1461794-8
SSG:
11
SSG:
12
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