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Density-gradient analysis for density functional theory: Application to atoms

✍ Scribed by Aleš Zupan; John P. Perdew; Kieron Burke; Mauro Causà

Publisher
John Wiley and Sons
Year
1997
Tongue
English
Weight
281 KB
Volume
61
Category
Article
ISSN
0020-7608

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✦ Synopsis

We present an analysis of local or semilocal density functionals for the Ž exchange᎐correlation energy by decomposing them into their gradients r local Seitz s .

Ž . Ž . radius , relative spin polarization , and s reduced density gradient . We explain the numerical method pertaining to this kind of analysis and present results for a few atoms and ions. The atomic shell structure is prominent, and only the ranges 0r -10 and s 0s -3 are important. The low-density and large-gradient domains, where the approximations for the exchange᎐correlation energy are least trustworthy, have very little weight.

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