1/Z expansion, correlation energy, and Shannon entropy of heavy atoms in nonrelativistic limit

✍ Scribed by A. Grassi; G. M. Lombardo; N. H. March; R. Pucci

• Publisher: John Wiley and Sons
• Year: 1998
• Tongue: English
• Weight: 166 KB
• Volume: 69
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/(sici)1097-461x(1998)69:6<721::aid-qua4>3.0.co;2-x

✦ Synopsis

It has been known since the work of March and White that the simplest nonrelativistic density functional theory, namely, the statistical method of Thomas, Fermi, and Dirac, sums subseries of the so-called 1rZ expansion to yield, for heavy neutral atoms, the ground-state energy E s ya Z 7r3 q a Z 2 y a Z 5r3 q иии . The term of 0 1 2

is the Dirac᎐Slater exchange energy E , and it is of considerable interest to e xc know at what order the correlation energy E enters this expansion. Dimensional cor r scaling considerations by Kais et al. suggested E A Z 4r3 in the limit of large Z. Here, cor r

attention is focused on whether this can be distinguished empirically from a term of the Ž . form aZ ln Z q bZ for neutral atoms. If the latter term is correct, then a relationship between E and the Shannon information entropy can be forged analytically for large cor r