The prospect of controlling chemical processes via strong light-matter coupling has recently been the subject of much theoretical and experimental interest. In this work,1 we utilize perturbation theory, ab initio cavity quantum electrodynamics coupled cluster calculations, and neural networks to develop intermolecular pair potentials for molecules inside of optical cavities. Our analysis reveals orientation dependent intermolecular interactions between van der Waals molecules (for example, H2) that depend on the distance between the molecules (R) as R-3 and R0. By simulating fluids of up to 1,000 H2 molecules, we demonstrate that strong light-matter coupling can tune the structural and thermodynamic properties of molecular fluids. In particular, we observe collective orientational order in many-molecule systems as a result of cavity-modified van der Waals interactions. These simulations and analyses demonstrate both local and collective effects induced by strong light-matter coupling and open new paths for controlling the properties of condensed phase systems.1

Intermolecular pair potentials in cavity quantum electrodynamics

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