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

Articolo
Data di Pubblicazione:
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.
Tipologia CRIS:
01.01 Articolo in rivista
Keywords:
density functional theory; dft; generalized gradient approximation; GGA functional; hybrid functional
Elenco autori:
Fabiano, Eduardo; DELLA SALA, Fabio
Autori di Ateneo:
DELLA SALA FABIO
FABIANO EDUARDO
Link alla scheda completa:
https://iris.cnr.it/handle/20.500.14243/224137
Pubblicato in:
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (ONLINE)
Journal
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URL

http://onlinelibrary.wiley.com/doi/10.1002/qua.24042/full
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