Vibrational analysis from linear response theory (Articolo in rivista)

Type
Label
  • Vibrational analysis from linear response theory (Articolo in rivista) (literal)
Anno
  • 2001-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1016/S0009-2614(01)00843-0 (literal)
Alternative label
  • Filippone, F and Parrinello, M (2001)
    Vibrational analysis from linear response theory
    in Chemical physics letters (Print)
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Filippone, F and Parrinello, M (literal)
Pagina inizio
  • 179 (literal)
Pagina fine
  • 182 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 345 (literal)
Rivista
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#pagineTotali
  • 4 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroFascicolo
  • 1-2 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • Max Planck Inst Festkorperforsch, D-70569 Stuttgart, Germany (literal)
Titolo
  • Vibrational analysis from linear response theory (literal)
Abstract
  • We present a density functional theory (DFT)-based ab initio method for calculating selected portions of the vibrational spectrum, circumventing the need to evaluate the full Hessian. Our method is based on a combination of variational density functional perturbation theory and the Lanczos diagonalization method. The method is best suited to evaluating the extremal portion of the vibrational spectrum, but it can be adapted to target preselected regions of the spectrum. (literal)
Prodotto di
Autore CNR
Insieme di parole chiave

Incoming links:


Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#rivistaDi
Autore CNR di
Prodotto
Insieme di parole chiave di
data.CNR.it