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Dynamical Correction to the Bethe-Salpeter Equation Beyond the Plasmon-Pole Approximation

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 (\ie, 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 to assess the clear improvement brought by the dynamical correction for both singlet and triplet optical transitions.
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https://hal.archives-ouvertes.fr/hal-02907956
Contributor : Pierre-Francois Loos <>
Submitted on : Thursday, September 3, 2020 - 11:03:02 AM
Last modification on : Thursday, September 24, 2020 - 3:42:02 PM

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  • HAL Id : hal-02907956, version 1
  • ARXIV : 2007.13501

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Pierre-Francois Loos, Xavier Blase. Dynamical Correction to the Bethe-Salpeter Equation Beyond the Plasmon-Pole Approximation. 2020. ⟨hal-02907956⟩

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