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Testing the broad applicability of the PBEint GGA functional and its one-parameter hybrid form

Authors

  • E. Fabiano,

    Corresponding author
    1. National Nanotechnology Laboratory (NNL), Istituto Nanoscienze-CNR, via per Arnesano 16, I-73100 Lecce, Italy
    • National Nanotechnology Laboratory (NNL), Istituto Nanoscienze-CNR, via per Arnesano 16, I-73100 Lecce, Italy
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  • Lucian A. Constantin,

    1. Center for Biomolecular Nanotechnologies @UNILE, Istituto Italiano di Tecnologia, Via Barsanti, I-73010 Arnesano, Italy
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  • F. Della Sala

    1. National Nanotechnology Laboratory (NNL), Istituto Nanoscienze-CNR, via per Arnesano 16, I-73100 Lecce, Italy
    2. Center for Biomolecular Nanotechnologies @UNILE, Istituto Italiano di Tecnologia, Via Barsanti, I-73010 Arnesano, Italy
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Errata

This article is corrected by:

  1. Errata: Erratum: Testing the broad applicability of the PBEint GGA functional and its one-parameter hybrid form Volume 113, Issue 10, 1600, Article first published online: 17 February 2013

Abstract

We review the performance of the PBEint generalized gradient approximation functional (Fabiano et al., Phys. Rev. B 2010, 82, 113104) recently proposed to improve the description of hybrid interfaces, and we introduce its one-parameter hybrid form (hPBEint). We consider different well-established benchmarks for energetic and structural properties of molecular and solid-state systems as well as model systems and newly developed benchmark sets for dipole moments and metal–molecule interactions. We find that PBEint and hPBEint (with 16.67% Hartree–Fock exchange) yield the overall best performance, working well for most of the considered properties and systems and showing a balanced behavior for different problems. In particular, due to their well-balanced accuracy, they perform well for the description of hybrid metal–molecule interfaces. © 2012 Wiley Periodicals, Inc.

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