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Optical van-der-Waals forces in molecules: from electronic Bethe-Salpeter calculations to the many-body dispersion model

Author

Listed:
  • Alberto Ambrosetti

    (Università degli Studi di Padova)

  • Paolo Umari

    (Università degli Studi di Padova)

  • Pier Luigi Silvestrelli

    (Università degli Studi di Padova)

  • Joshua Elliott

    (University of Manchester)

  • Alexandre Tkatchenko

    (University of Luxembourg)

Abstract

Molecular forces induced by optical excitations are connected to a wide range of phenomena, from chemical bond dissociation to intricate biological processes that underpin vision. Commonly, the description of optical excitations requires the solution of computationally demanding electronic Bethe-Salpeter equation (BSE). However, when studying non-covalent interactions in large-scale systems, more efficient methods are desirable. Here we introduce an effective approach based on coupled quantum Drude oscillators (cQDO) as represented by the many-body dispersion model. We find that the cQDO Hamiltonian yields semi-quantitative agreement with BSE calculations and that both attractive and repulsive optical van der Waals (vdW) forces can be induced by light. These optical-vdW interactions dominate over vdW dispersion in the long-distance regime, showing a complexity that grows with system size. Evidence of highly non-local forces in the human formaldehyde dehydrogenase 1MC5 protein suggests the ability to selectively activate collective molecular vibrations by photoabsorption, in agreement with recent experiments.

Suggested Citation

  • Alberto Ambrosetti & Paolo Umari & Pier Luigi Silvestrelli & Joshua Elliott & Alexandre Tkatchenko, 2022. "Optical van-der-Waals forces in molecules: from electronic Bethe-Salpeter calculations to the many-body dispersion model," Nature Communications, Nature, vol. 13(1), pages 1-8, December.
    • Handle: RePEc:nat:natcom:v:13:y:2022:i:1:d:10.1038_s41467-022-28461-y
    DOI: 10.1038/s41467-022-28461-y
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    References listed on IDEAS

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    1. Paul Hauseux & Thanh-Tung Nguyen & Alberto Ambrosetti & Katerine Saleme Ruiz & Stéphane P. A. Bordas & Alexandre Tkatchenko, 2020. "From quantum to continuum mechanics in the delamination of atomically-thin layers from substrates," Nature Communications, Nature, vol. 11(1), pages 1-8, December.
    2. Jonathan N. Tinsley & Maxim I. Molodtsov & Robert Prevedel & David Wartmann & Jofre Espigulé-Pons & Mattias Lauwers & Alipasha Vaziri, 2016. "Direct detection of a single photon by humans," Nature Communications, Nature, vol. 7(1), pages 1-9, November.
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    Cited by:

    1. Matteo Gori & Philip Kurian & Alexandre Tkatchenko, 2023. "Second quantization of many-body dispersion interactions for chemical and biological systems," Nature Communications, Nature, vol. 14(1), pages 1-11, December.

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