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Second quantization of many-body dispersion interactions for chemical and biological systems

Author

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  • Matteo Gori

    (University of Luxembourg
    Howard University)

  • Philip Kurian

    (Howard University)

  • Alexandre Tkatchenko

    (University of Luxembourg)

Abstract

The many-body dispersion (MBD) framework is a successful approach for modeling the long-range electronic correlation energy and optical response of systems with thousands of atoms. Inspired by field theory, here we develop a second-quantized MBD formalism (SQ-MBD) that recasts a system of atomic quantum Drude oscillators in a Fock-space representation. SQ-MBD provides: (i) tools for projecting observables (interaction energy, transition multipoles, polarizability tensors) on coarse-grained representations of the atomistic system ranging from single atoms to large structural motifs, (ii) a quantum-information framework to analyze correlations and (non)separability among fragments in a given molecular complex, and (iii) a path toward the applicability of the MBD framework to molecular complexes with even larger number of atoms. The SQ-MBD approach offers conceptual insights into quantum fluctuations in molecular systems and enables direct coupling of collective plasmon-like MBD degrees of freedom with arbitrary environments, providing a tractable computational framework to treat dispersion interactions and polarization response in intricate systems.

Suggested Citation

  • 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.
    • Handle: RePEc:nat:natcom:v:14:y:2023:i:1:d:10.1038_s41467-023-43785-z
    DOI: 10.1038/s41467-023-43785-z
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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. Andrii Kleshchonok & Alexandre Tkatchenko, 2018. "Tailoring van der Waals dispersion interactions with external electric charges," Nature Communications, Nature, vol. 9(1), pages 1-9, December.
    3. 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.
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