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Benchmarking the Starting Points of the GW Approximation for Molecules

Bruneval, Fabien ; Marques, Miguel A. L

Journal of chemical theory and computation, 2013-01, Vol.9 (1), p.324-329 [Periódico revisado por pares]

United States: American Chemical Society

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  • Título:
    Benchmarking the Starting Points of the GW Approximation for Molecules
  • Autor: Bruneval, Fabien ; Marques, Miguel A. L
  • Assuntos: Chemical Sciences ; Engineering Sciences ; Physics
  • É parte de: Journal of chemical theory and computation, 2013-01, Vol.9 (1), p.324-329
  • Notas: ObjectType-Article-1
    SourceType-Scholarly Journals-1
    ObjectType-Feature-2
    content type line 23
  • Descrição: The GW approximation is nowadays being used to obtain accurate quasiparticle energies of atoms and molecules. In practice, the GW approximation is generally evaluated perturbatively, based on a prior self-consistent calculation within a simpler approximation. The final result thus depends on the choice of the self-consistent mean-field chosen as a starting point. Using a recently developed GW code based on Gaussian basis functions, we benchmark a wide range of starting points for perturbative GW, including Hartree–Fock, LDA, PBE, PBE0, B3LYP, HSE06, BH&HLYP, CAM-B3LYP, and tuned CAM-B3LYP. In the evaluation of the ionization energy, the hybrid functionals are clearly superior results starting points when compared to Hartree–Fock, to LDA, or to the semilocal approximations. Furthermore, among the hybrid functionals, the ones with the highest proportion of exact-exchange usually perform best. Finally, the reliability of the frozen-core approximation, that allows for a considerable speed-up of the calculations, is demonstrated.
  • Editor: United States: American Chemical Society
  • Idioma: Inglês
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  • Realização: ABCD-USP USP   Logos de Redes Sociais: Freepik

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