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Importance of semicore states in GW calculations for simulating accurately the photoemission spectra of metal phthalocyanine molecules.
Umari, P; Fabris, S.
Afiliación
  • Umari P; Università degli Studi di Padova, Padova, Italy. paolo.umari@unipd.it
J Chem Phys ; 136(17): 174310, 2012 May 07.
Article en En | MEDLINE | ID: mdl-22583233
The quasi-particle energy levels of the Zn-Phthalocyanine (ZnPc) molecule calculated with the GW approximation are shown to depend sensitively on the explicit description of the metal-center semicore states. We find that the calculated GW energy levels are in good agreement with the measured experimental photoemission spectra only when explicitly including the Zn 3s and 3p semicore states in the valence. The main origin of this effect is traced back to the exchange term in the self-energy GW approximation. Based on this finding, we propose a simplified approach for correcting GW calculations of metal phthalocyanine molecules that avoids the time-consuming explicit treatment of the metal semicore states. Our method allows for speeding up the calculations without compromising the accuracy of the computed spectra.

Texto completo: 1 Bases de datos: MEDLINE Idioma: En Revista: J Chem Phys Año: 2012 Tipo del documento: Article País de afiliación: Italia

Texto completo: 1 Bases de datos: MEDLINE Idioma: En Revista: J Chem Phys Año: 2012 Tipo del documento: Article País de afiliación: Italia