Optical spectra of solids obtained by time-dependent density functional theory with the jellium-with-gap-model exchange-correlation kernel (Articolo in rivista)

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  • Optical spectra of solids obtained by time-dependent density functional theory with the jellium-with-gap-model exchange-correlation kernel (Articolo in rivista) (literal)
Anno
  • 2013-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1103/PhysRevB.87.205143 (literal)
Alternative label
  • Trevisanutto P. E. [ 1 ] ; Terentjevs A. [ 1 ] ; Constantin L. A. [ 2 ] ; Olevano V. [ 3,4 ] ; Della Sala F. [ 1,2 ] (2013)
    Optical spectra of solids obtained by time-dependent density functional theory with the jellium-with-gap-model exchange-correlation kernel
    in Physical review. B, Condensed matter and materials physics; AMER CHEMICAL SOC, 1155 16TH ST, NW, WASHINGTON, DC 20036 (Stati Uniti d'America)
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Trevisanutto P. E. [ 1 ] ; Terentjevs A. [ 1 ] ; Constantin L. A. [ 2 ] ; Olevano V. [ 3,4 ] ; Della Sala F. [ 1,2 ] (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 87 (literal)
Rivista
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • [ 1 ] CNR, Ist Nanosci, Natl Nanotechnol Lab, I-73100 Lecce, Italy [ 2 ] Ist Italiano Tecnol, Ctr Biomol Nanotechnol UNILE, I-73010 Arnesano, Italy [ 3 ] CNRS, Inst Neel, Grenoble, France [ 4 ] UJF, Grenoble, France (literal)
Titolo
  • Optical spectra of solids obtained by time-dependent density functional theory with the jellium-with-gap-model exchange-correlation kernel (literal)
Abstract
  • Within the framework of ab initio time-dependent density functional theory (TD-DFT), we propose a static approximation to the exchange-correlation kernel based on the jellium-with-gap model. This kernel accounts for electron-hole interactions, and it is able to address both strongly bound excitons and weak excitonic effects. TD-DFT absorption spectra of several bulk materials (both semiconductor and insulators) are reproduced in very good agreement with the experiments and with a low computational cost. (literal)
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