Atomic correlation energies and the generalized gradient approximation

2014/09/16 by Kieron Burke, Burke, Kieron, Antonio C. Cancio +5
Chemistry · Physics and Astronomy · #Advanced Chemical Physics Studies #Advanced NMR Techniques and Applications #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Other Condensed Matter (cond-mat.other) #Quantum Physics (quant-ph) #Spectroscopy and Quantum Chemical Studies

paper · pdf · doi:10.48550/arxiv.1409.4834

openalex publication_date 2014/09/16 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28

Abstract

Careful extrapolation of atomic correlation energies suggests that E_c tends to -AZlogZ + BZ as Z tends to infinity, where Z is the atomic number, A is known, and B 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.

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