期刊
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
卷 11, 期 17, 页码 7371-7382出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.0c01875
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资金
- European Research Council (ERC) under the European Union's Horizon 2020 research and innovation programme [863481]
- Centre National de la Recherche Scientif ique
- EUR Grant NanoX [ANR-17-EURE0009]
- Region des Pays de la Loire
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 densityfunctional 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 exchangecorrelation 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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