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    The Bethe–Salpeter Equation Formalism: From Physics to Chemistry
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    The Journal of Physical Chemistry Letters

    Cite this: J. Phys. Chem. Lett. 2020, 11, 17, 7371–7382
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    https://doi.org/10.1021/acs.jpclett.0c01875
    Published August 7, 2020
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    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.

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    Cite this: J. Phys. Chem. Lett. 2020, 11, 17, 7371–7382
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    Published August 7, 2020
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