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Article Dans Une Revue Theoretica Chimica Acta Année : 2012

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

Résumé

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.

Dates et versions

hal-00762130 , version 1 (06-12-2012)

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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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