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Article Dans Une Revue Chemical Science Année : 2018

The Bethe–Salpeter formalism with polarisable continuum embedding: reconciling linear-response and state-specific features

Ivan Duchemin
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Ciro A Guido
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Denis Jacquemin
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Xavier Blase

Résumé

The Bethe-Salpeter equation (BSE) formalism has been recently shown to be a valuable alternative to time-dependent density functional theory (TD-DFT) with the same computing time scaling with system size. In particular, problematic transitions for TD-DFT such as charge-transfer, Rydberg and cyanine-like excitations were shown to be accurately described with BSE. We demonstrate here that combining the BSE formalism with the polarisable continuum model (PCM) allows us to include simultaneously linear-response and state-specific contributions to solvatochromism. This is confirmed by exploring transitions of various natures (local, charge-transfer, etc.) in a series of solvated molecules (acrolein, indigo, p-nitro-aniline, donor-acceptor complexes, etc.) for which we compare BSE solvatochromic shifts to those obtained by linear-response and state-specific TD-DFT implementations. Such a remarkable and unique feature is particularly valuable for the study of solvent effects on excitations presenting a hybrid localised/charge-transfer character.
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Dates et versions

hal-01908091 , version 1 (29-10-2018)

Identifiants

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Ivan Duchemin, Ciro A Guido, Denis Jacquemin, Xavier Blase. The Bethe–Salpeter formalism with polarisable continuum embedding: reconciling linear-response and state-specific features. Chemical Science, 2018, 9 (19), pp.4430 - 4443. ⟨10.1039/c8sc00529j⟩. ⟨hal-01908091⟩
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