A method for the inclusion of self-energy and excitonic effects in first-principles calculations of absorption spectra, within the state-of-the-art plane-wave pseudopotential approach, is discussed. Self-energy effects are computed within GW; and the electron-hole interaction is treated solving an effective tyro-particle equation which is derived from the relevant Bethe-Salpeter equation. We review numerical results for three systems: a small sodium cluster, the lithium oxyde insulating crystal, and bulk silicon, the prototype semiconductor. In the case of silicon, we present new results obtained considering additional approximations intended to reduce the computational effort and generally employed in Wannier-Mott exciton calculations, and discuss their reliability.

Computing optical absorption spectra from first principles: Self-energy and electron-hole interaction effects / S. Albrecht, L. Reining, G. Onida, R. Del Sole. - In: NUOVO CIMENTO DELLA SOCIETÀ ITALIANA DI FISICA. D CONDENSED MATTER, ATOMIC, MOLECULAR AND CHEMICAL PHYSICS, BIOPHYSICS. - ISSN 0392-6737. - 20:7-8(1998), pp. 949-956.

Computing optical absorption spectra from first principles: Self-energy and electron-hole interaction effects

G. Onida
Penultimo
;
1998

Abstract

A method for the inclusion of self-energy and excitonic effects in first-principles calculations of absorption spectra, within the state-of-the-art plane-wave pseudopotential approach, is discussed. Self-energy effects are computed within GW; and the electron-hole interaction is treated solving an effective tyro-particle equation which is derived from the relevant Bethe-Salpeter equation. We review numerical results for three systems: a small sodium cluster, the lithium oxyde insulating crystal, and bulk silicon, the prototype semiconductor. In the case of silicon, we present new results obtained considering additional approximations intended to reduce the computational effort and generally employed in Wannier-Mott exciton calculations, and discuss their reliability.
Settore FIS/03 - Fisica della Materia
Article (author)
File in questo prodotto:
Non ci sono file associati a questo prodotto.
Pubblicazioni consigliate

Caricamento 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/2434/192212
Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus 3
  • ???jsp.display-item.citation.isi??? 3
social impact