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

  • Éric Brémond
  • Diane Pilard
  • Ilaria Ciofini
  • Henry Chermette
  • Carlo Adamo
  • Pietro Cortona
Regular Article
Part of the following topical collections:
  1. Barone Festschrift Collection

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.

Keywords

Exchange-correlation functional Gradient-regulated connection Tognetti–Cortona–Adamo functional 

Notes

Acknowledgments

This work was funded by the ANR agency under the project DinfDFT ANR 2010 BLANC n. 0425, and by Sanofi-Aventis.

Supplementary material

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Copyright information

© Springer-Verlag 2012

Authors and Affiliations

  • Éric Brémond
    • 1
  • Diane Pilard
    • 1
  • Ilaria Ciofini
    • 1
  • Henry Chermette
    • 2
  • Carlo Adamo
    • 1
  • Pietro Cortona
    • 3
  1. 1.Laboratoire d’ÉlectrochimieChimie des Interfaces et Modélisation pour l’Énergie, UMR 7575, Chimie ParisTechParis Cedex 05France
  2. 2.Institut de Sciences Analytiques-Laboratoire de Chimie Physique Théorique, bat. Dirac, Université de Lyon, Université Lyon 1 and CNRS UMR 5280Villeurbanne CedexFrance
  3. 3.Laboratoire StructurePropriété et Modélisation des Solides, UMR 8580, École Centrale Paris, Grande Voie des VignesChâtenay-MalabryFrance

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