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Towards a Greater Accuracy in DFT Calculations: From GGA to Hybrid Functionals

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Quantum Simulations of Materials and Biological Systems

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Abstract

The accuracy of a DFT calculation depends in a crucial way on the choice of the exchange-correlation functional, for which a variety of approximations are available. Local functionals, or functionals belonging to the generalized-gradient approximation (GGA) or meta-GGA classes are the simplest ones and the most computationally efficient. Furthermore, they give sufficiently accurate results for many applications. Nevertheless, for a number of purposes, an increased accuracy is required, which can only be obtained by means of hybrid functionals. Hybrid functionals are derived by mixing a GGA (or local, or meta-GGA) functional with the Hartree-Fock exchange. Two different families of hybrid functionals exist: the so-called global hybrids and the range separated hybrids. Quite recently, hybrids combining the main features of the functionals belonging to both families have been proposed and tested. We have constructed new hybrid functionals based on some recently proposed local and GGA functionals. Global hybrids, range-separated hybrids, as well as global hybrids with range separation will be presented and their performances discussed.

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Acknowledgements

This work has been supported by the Agence Nationale de la Recherche under the project Dinf DFT ANR BLANC n. 0425.

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Authors and Affiliations

  1. CEA-DAM, DIF, 91297, Arpajon, France

    Jessica Hermet

  2. Laboratoire d’Électrochimie, Chimie des Interfaces et Modélisation pour l’Énergie (UMR 7575), Centre National de la Recherche Scientifique, Chimie ParisTech, 11 rue P. et M. Curie, 75231, Paris Cedex 05, France

    Carlo Adamo

  3. Laboratoire Structure, Propriétés et Modélisation des Solides, UMR 8580, École Centrale Paris, Grande Voie des Vignes, 92295, Châtenay-Malabry, France

    Pietro Cortona

Authors
  1. Jessica Hermet
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  2. Carlo Adamo
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  3. Pietro Cortona
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Corresponding author

Correspondence to Pietro Cortona .

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Editors and Affiliations

  1. Office G26, Monash University, Royal Parade 399, Parkville, 3052, Victoria, Australia

    Jun Zeng

  2. Department of Physics & Material Science, City University of Hong Kong, Hong Kong SAR, China, People's Republic

    Rui-Qin Zhang

  3. Office G26, Monash University, Royal Parade 399, Parkville, 3052, Victoria, Australia

    Herbert R. Treutlein

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© 2012 Springer Science+Business Media Dordrecht

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Hermet, J., Adamo, C., Cortona, P. (2012). Towards a Greater Accuracy in DFT Calculations: From GGA to Hybrid Functionals. In: Zeng, J., Zhang, RQ., Treutlein, H. (eds) Quantum Simulations of Materials and Biological Systems. Springer, Dordrecht. https://doi.org/10.1007/978-94-007-4948-1_1

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