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- W3100302558 startingPage "114120" @default.
- W3100302558 abstract "The Bethe–Salpeter equation (BSE) formalism is a computationally affordable method for the calculation of accurate optical excitation energies in molecular systems. Similar to the ubiquitous adiabatic approximation of time-dependent density-functional theory, the static approximation, which substitutes a dynamical (i.e., frequency-dependent) kernel by its static limit, is usually enforced in most implementations of the BSE formalism. Here, going beyond the static approximation, we compute the dynamical correction of the electron–hole screening for molecular excitation energies, thanks to a renormalized first-order perturbative correction to the static BSE excitation energies. The present dynamical correction goes beyond the plasmon-pole approximation as the dynamical screening of the Coulomb interaction is computed exactly within the random-phase approximation. Our calculations are benchmarked against high-level (coupled-cluster) calculations, allowing one to assess the clear improvement brought by the dynamical correction for both singlet and triplet optical transitions." @default.
- W3100302558 created "2020-11-23" @default.
- W3100302558 creator A5039205389 @default.
- W3100302558 creator A5049275430 @default.
- W3100302558 date "2020-09-21" @default.
- W3100302558 modified "2023-10-13" @default.
- W3100302558 title "Dynamical correction to the Bethe–Salpeter equation beyond the plasmon-pole approximation" @default.
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- W3100302558 doi "https://doi.org/10.1063/5.0023168" @default.
- W3100302558 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/32962392" @default.
- W3100302558 hasPublicationYear "2020" @default.
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