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 tends to as tends to infinity, where is the atomic number, is known, and 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