English

Atomic correlation energies and the generalized gradient approximation

Materials Science 2014-09-18 v1 Other Condensed Matter Chemical Physics Quantum Physics

Abstract

Careful extrapolation of atomic correlation energies suggests that EcE_c tends to AZlogZ+BZ-AZ\log{Z} + BZ as ZZ tends to infinity, where ZZ is the atomic number, AA is known, and BB is about 38 milliHartrees. The coefficients roughly agree with those of the high-density limit of the real-space construction of the generalized gradient approximation. An asymptotic coefficient, missed by previous derivations, is included in a revised approximation. The exchange is also corrected, reducing atomic errors considerably.

Keywords

Cite

@article{arxiv.1409.4834,
  title  = {Atomic correlation energies and the generalized gradient approximation},
  author = {Kieron Burke and Antonio Cancio and Tim Gould and Stefano Pittalis},
  journal= {arXiv preprint arXiv:1409.4834},
  year   = {2014}
}

Comments

5 pages, 4 figures

R2 v1 2026-06-22T05:58:27.683Z