The Bethe–Salpeter Equation Formalism: From Physics to Chemistry
- 7 August 2020
- journal article
- research article
- Published by American Chemical Society (ACS) in The Journal of Physical Chemistry Letters
- Vol. 11 (17), 7371-7382
- https://doi.org/10.1021/acs.jpclett.0c01875
Abstract
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 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 article, 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.Funding Information
- Agence Nationale de la Recherche (ANR-17-EURE0009)
- Centre National de la Recherche Scientifique
- Conseil R?gional des Pays de la Loire
- H2020 European Research Council (863481)
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