Generalized gradient exchange functionals based on the gradient-regulated connection: a new member of the TCA family

Abstract : A new type of generalized gradient approximation exchange functional coupled with the TCA correlation model has been proposed. Based on gradient-regulated connection, this exchange functional is able to mix performances of a modified PBE for the bulk region, to those of the PW91 for the asymptotic one, leading to a significant improvement on the modelization of weak interacting systems, while keeping a good accuracy for the atomization energies.
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https://hal.archives-ouvertes.fr/hal-00762130
Contributor : Christine Vinée-Jacquin <>
Submitted on : Thursday, December 6, 2012 - 3:01:00 PM
Last modification on : Thursday, November 22, 2018 - 2:36:20 PM

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Eric Brémond, D. Pilard, I. Ciofini, Henry Chermette, C. Adamo, et al.. Generalized gradient exchange functionals based on the gradient-regulated connection: a new member of the TCA family. Theoretica Chimica Acta, 2012, 131, pp.1184. ⟨10.1007/S00214-012-1184-0⟩. ⟨hal-00762130⟩

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