Generalized gradient exchange functionals based on the gradient-regulated connection: a new member of the TCA family
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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.
KeywordsExchange-correlation functional Gradient-regulated connection Tognetti–Cortona–Adamo functional
This work was funded by the ANR agency under the project DinfDFT ANR 2010 BLANC n. 0425, and by Sanofi-Aventis.