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First-order gradient correction for the exchange-energy density functional for atoms

Theoretica Chimica Acta, ISSN: 0040-5744, Vol: 84, Issue: 3, Page: 237-243
1992
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Spurred by earlier discoveries by Deb and others that a first-order correction in the kinetic energy functional leads to an improved kinetic energy, a first-order gradient term is studied as a component of the gradient-corrected functional for atomic exchange energy. This term is shown to improve the local density approximation to the exchange energy more than does the usual second-order gradient correction. The imperative of systematically deriving this gradient correction is discussed but not resolved. © 1992 Springer-Verlag.

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