In this work we compare experimental inelastic X-ray scattering spectra and TDDFT results for sodium and aluminum. The effects due to the real lattice are not sufficient to bring the results significantly closer to the experimental ones than previous results for jellium. We show that an accurate description of electron correlations is also required to provide a reasonable agreement, espeaally in the case of sodium. TDDFT-TDLDA with the inclusion of lifetime effects provides a good agreement for momentum transfer vertical bar q vertical bar smaller than 2 ge, only for larger vertical bar q vertical bar the agreement deteriorates. We will discuss the possibility of constructing an exchange-correlation kernel able to reproduce these lifetime effects.

The dynamic structure factor of simple metals : a study of the electronic correlation in solids / M. Cazzaniga, H.C.H. Weissker, S. Huotari, T. Pylkkanen, G. Monaco, L. Reining, G. Onida (THE SCIENCE AND CULTURE SERIES - PHYSICS). - In: Epioptics 10 : Proceedings / [a cura di] A. Cricenti. - Prima edizione. - New Jersey : World Scientific, 2010 Jun. - ISBN 9789814322393. - pp. 55-62 (( Intervento presentato al 10. convegno Epioptics: 43.Course of the International school of solid state physics tenutosi a Erice nel 2008 [10.1142/7879].

The dynamic structure factor of simple metals : a study of the electronic correlation in solids

M. Cazzaniga
Primo
;
G. Onida
Ultimo
2010

Abstract

In this work we compare experimental inelastic X-ray scattering spectra and TDDFT results for sodium and aluminum. The effects due to the real lattice are not sufficient to bring the results significantly closer to the experimental ones than previous results for jellium. We show that an accurate description of electron correlations is also required to provide a reasonable agreement, espeaally in the case of sodium. TDDFT-TDLDA with the inclusion of lifetime effects provides a good agreement for momentum transfer vertical bar q vertical bar smaller than 2 ge, only for larger vertical bar q vertical bar the agreement deteriorates. We will discuss the possibility of constructing an exchange-correlation kernel able to reproduce these lifetime effects.
Dynamic structure factor; metals; TDDFT; IXSS
Settore FIS/03 - Fisica della Materia
giu-2010
Book Part (author)
File in questo prodotto:
File Dimensione Formato  
sodium_sqw_05.pdf

accesso riservato

Tipologia: Post-print, accepted manuscript ecc. (versione accettata dall'editore)
Dimensione 229.71 kB
Formato Adobe PDF
229.71 kB Adobe PDF   Visualizza/Apri   Richiedi una copia
Pubblicazioni consigliate

I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.

Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/2434/146540
Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus ND
  • ???jsp.display-item.citation.isi??? 0
social impact