文章基本信息

标题：Local density functional theory of atoms and molecules
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作者：Robert G. Parr ; Shridhar R. Gadre ; Libero J. Bartolotti 等
期刊名称：Proceedings of the National Academy of Sciences
印刷版ISSN：0027-8424
电子版ISSN：1091-6490
出版年度：1979
卷号：76
期号：6
页码：2522-2526
DOI：10.1073/pnas.76.6.2522
语种：English
出版社：The National Academy of Sciences of the United States of America
摘要：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 Z7/3. The energy functional is shown to have the form [Formula: see text] where A0=6.4563 and B0=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 {rho} 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) = B0N2/3 + B1 is briefly considered.
关键词：statistical theory ; Thomas—Fermi method