Photonic Quantum Simulation of Three-Body Non-Covalent Interactions Using a Generalized Quantum Drude Oscillator Framework
Abstract
Abstract Context: Non-covalent interactions, especially dispersion interactions, are crucial for defining the stability and structural characteristics of molecular systems, while accurately modeling them becomes increasingly complex for many-body arrangements. The Quantum Drude Oscillator (QDO) model offers a physically meaningful coarse-grained approach to dispersion interactions; however, previous photonic quantum simulations have primarily focused on pairwise interactions. In this work, we introduce an extended three-body Quantum Drude Oscillator (3-QDO) framework to represent geometry-sensitive non-covalent interactions in triangular molecular arrangements. This framework allows for the exploration of symmetric, asymmetric, angular-dependent, and custom-defined three-body geometries. Our simulations reveal that the interaction energy and optimal binding are highly influenced by intermolecular distances and angular arrangements. In the fully variable setup, the global minimum is found near a symmetric configuration, whereas changes in angular parameters can significantly strengthen, diminish, or even eliminate binding. These findings highlight the capability of the 3-QDO framework to advance photonic quantum simulations into the realm of more intricate many-body molecular dynamics. Methods: The three-body QDO system was formulated as three harmonically bound quantum oscillators coupled through pairwise Coulomb interactions and mapped onto a three-mode continuous-variable…
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