http://www.cnr.it/ontology/cnr/individuo/prodotto/ID231869
Meta-GGA Exchange-Correlation Functional with a Balanced Treatment of Nonlocality (Articolo in rivista)
- Type
- Label
- Meta-GGA Exchange-Correlation Functional with a Balanced Treatment of Nonlocality (Articolo in rivista) (literal)
- Anno
- 2013-01-01T00:00:00+01:00 (literal)
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
- 10.1021/ct400148r (literal)
- Alternative label
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
- L. A. Constantin, E. Fabiano, F. Della Sala (literal)
- Pagina inizio
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#url
- http://dx.doi.org/10.1021/ct400148r (literal)
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
- Rivista
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
- Center for Biomolecular Nanotechnologies @UNILE, Istituto Italiano di Tecnologia (IIT), Via Barsanti, 73010 Arnesano (LE), Italy
National Nanotechnology Laboratory (NNL), Istituto Nanoscienze-CNR, Via per Arnesano 16, 73100 Lecce, Italy (literal)
- Titolo
- Meta-GGA Exchange-Correlation Functional with a Balanced Treatment of Nonlocality (literal)
- Abstract
- We construct a meta-generalized-gradient approximation which properly balances the nonlocality contributions to the exchange and correlation at the semilocal level. This nonempirical functional shows good accuracy for a broad palette of properties (thermochemistry, structural properties) and systems (molecules, metal clusters, surfaces, and bulk solids). The accuracy for several well-known problems in electronic structure calculations, such as the bending potential of the silver trimer and the dimensional crossover of anionic gold clusters, is also demonstrated. The inclusion of empirical dispersion corrections is finally discussed and analyzed. (literal)
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