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

Matteo Gori (), Philip Kurian () and Alexandre Tkatchenko ()
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Matteo Gori: University of Luxembourg
Philip Kurian: Howard University
Alexandre Tkatchenko: University of Luxembourg

Nature Communications, 2023, vol. 14, issue 1, 1-11

Abstract: 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.

Date: 2023
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DOI: 10.1038/s41467-023-43785-z

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