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The Bethe–Salpeter Equation Formalism: From Physics to Chemistry

Blase, Xavier ; Duchemin, Ivan ; Jacquemin, Denis ; Loos, Pierre-François

The journal of physical chemistry letters, 2020-09, Vol.11 (17), p.7371-7382 [Periódico revisado por pares]

American Chemical Society

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  • Título:
    The Bethe–Salpeter Equation Formalism: From Physics to Chemistry
  • Autor: Blase, Xavier ; Duchemin, Ivan ; Jacquemin, Denis ; Loos, Pierre-François
  • Assuntos: Chemical Sciences ; or physical chemistry ; Theoretical and
  • É parte de: The journal of physical chemistry letters, 2020-09, Vol.11 (17), p.7371-7382
  • Notas: ObjectType-Article-1
    SourceType-Scholarly Journals-1
    ObjectType-Feature-2
    content type line 23
  • Descrição: The Bethe–Salpeter equation (BSE) formalism is steadily asserting itself as a new efficient and accurate tool in the ensemble of computational methods available to chemists in order to predict optical excitations in molecular systems. In particular, the combination of the so-called GW approximation, giving access to reliable ionization energies and electron affinities, and the BSE formalism, able to model UV/vis spectra, has shown to provide accurate singlet excitation energies with a typical error of 0.1–0.3 eV. With a similar computational cost as time-dependent density-functional theory (TD-DFT), BSE is able to provide an accuracy on par with the most accurate global and range-separated hybrid functionals without the unsettling choice of the exchange–correlation functional, resolving further known issues (e.g., charge-transfer excitations). In this Perspective, we provide a historical overview of BSE, with a particular focus on its condensed-matter roots. We also propose a critical review of its strengths and weaknesses in different chemical situations.
  • Editor: American Chemical Society
  • Idioma: Inglês
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