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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Theoretica Chimica Acta, 2012, 131, pp.1184. 〈10.1007/S00214-012-1184-0〉
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https://hal.archives-ouvertes.fr/hal-00762130
Contributeur : Christine Vinée-Jacquin <>
Soumis le : jeudi 6 décembre 2012 - 15:01:00
Dernière modification le : jeudi 22 novembre 2018 - 14:36:20

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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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