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arxiv: 1409.4834 · v1 · pith:7U3W7IYCnew · submitted 2014-09-16 · ❄️ cond-mat.mtrl-sci · cond-mat.other· physics.chem-ph· quant-ph

Atomic correlation energies and the generalized gradient approximation

classification ❄️ cond-mat.mtrl-sci cond-mat.otherphysics.chem-phquant-ph
keywords atomicapproximationcorrelationenergiesgeneralizedgradienttendsagree
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Careful extrapolation of atomic correlation energies suggests that $E_c$ tends to $-AZ\log{Z} + BZ$ 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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