van der Waals interactions in density functional theory using Wannier functions: Improved C-6 and C-3 coefficients by a different approach (Articolo in rivista)

Type

• Prodotto della ricerca (Classe)
• Articolo in rivista (Classe)

Label

• van der Waals interactions in density functional theory using Wannier functions: Improved C-6 and C-3 coefficients by a different approach (Articolo in rivista) (literal)

Anno

• 2012-01-01T00:00:00+01:00 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi

• 10.1103/PhysRevB.85.073101 (literal)

Alternative label

• A. Ambrosetti, P.L. Silvestrelli (2012)
  van der Waals interactions in density functional theory using Wannier functions: Improved C-6 and C-3 coefficients by a different approach
  in Physical review. B, Condensed matter and materials physics
  (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori

• A. Ambrosetti, P.L. Silvestrelli (literal)

Pagina inizio

• 073101 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume

• 85 (literal)

Rivista

• Physical review. B, Condensed matter and materials physics (Rivista)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroFascicolo

• 7 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni

• .Univ Padua, Dipartimento Fis & Astron, I-35131 Padua, Italy, DEMOCRITOS Natl Simulat Ctr, I-34136 Trieste, Italy (literal)

Titolo

• van der Waals interactions in density functional theory using Wannier functions: Improved C-6 and C-3 coefficients by a different approach (literal)

Abstract

• A different implementation is proposed for including van der Waals interactions in density functional theory using the maximally localized Wannier functions. With respect to the previous DFT/vdW-WF method, the present DFT/vdW-WF2 approach, which is based on the simpler London expression and takes into account the intrafragment overlap of the localized Wannier functions, leads to a considerable improvement in the evaluation of the C-6 van der Waals coefficients, as shown by the application to a set of selected dimers. Preliminary results on Ar on graphite and Ne on the Cu(111) metal surface also suggest that the C-3 coefficients characterizing molecule-surfaces van der Waals interactions are better estimated with this scheme. (literal)

Autore CNR

• PIERLUIGI SILVESTRELLI (Unità di personale esterno)

Insieme di parole chiave

• Parole chiave di "van der Waals interactions in density functional theory using Wannier functions: Improved C-6 and C-3 coefficients by a different approach" (Insieme di parole chiave)

Incoming links:

Autore CNR di

• PIERLUIGI SILVESTRELLI (Unità di personale esterno)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#rivistaDi

• Physical review. B, Condensed matter and materials physics (Rivista)

Insieme di parole chiave di

• Parole chiave di "van der Waals interactions in density functional theory using Wannier functions: Improved C-6 and C-3 coefficients by a different approach" (Insieme di parole chiave)