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Issue 19, 2018
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The Bethe–Salpeter formalism with polarisable continuum embedding: reconciling linear-response and state-specific features

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Abstract

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.

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

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Publication details

The article was received on 01 Feb 2018, accepted on 02 Apr 2018 and first published on 05 Apr 2018


Article type: Edge Article
DOI: 10.1039/C8SC00529J
Citation: Chem. Sci., 2018,9, 4430-4443
  • Open access: Creative Commons BY license
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    The Bethe–Salpeter formalism with polarisable continuum embedding: reconciling linear-response and state-specific features

    I. Duchemin, C. A. Guido, D. Jacquemin and X. Blase, Chem. Sci., 2018, 9, 4430
    DOI: 10.1039/C8SC00529J

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