PTEROSOR/BSE_JPCLperspective
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Pierre-Francois Loos 2020-05-28 22:15:21 +02:00
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@ -747,7 +747,7 @@ In these two latter studies, they also followed a (non-self-consistent) perturba
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Although far from being exhaustive, we hope to have provided, in the present \textit{Perspective}, a concise and fair assessment of the strengths and weaknesses of the Bethe-Salpeter equation (BSE) formalism of many-body perturbation theory.
To do so, we have briefly reviewed the theoretical aspects behind BSE, and its intimate link with the underlying $GW$ calculation that one must perform to compute quasiparticle energies and the dynamically-screened Coulomb potential; two of the key input ingredients associated with the BSE formalism.
We then provide a succinct historical overview with a particular focus on its condensed-matter roots, and the lessons that the community has learnt from several systematic benchmark studies on large molecular systems.
We have then provided a succinct historical overview with a particular focus on its condensed-matter roots, and the lessons that the community has learnt from several systematic benchmark studies on large molecular systems.
Several success stories are then discussed (charge-transfer excited states and combination with reaction field methods), before debating some of the challenges faced by the BSE formalism (computational cost, triplet instabilities, lack of analytical nuclear gradients, ambiguity in the definition of the ground-state energy, and limitations due to the static approximation).
We hope that, by providing a snapshot of the ability of BSE in 2020, the present \textit{Perspective} article will inspire the next generation of theoretical and computational chemists to roll up their sleeves and embrace this fascinating formalism, which, we believe, has a bright future within the physical chemistry community.
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