Engineering molecular potential energy surfaces using magnetic cavity quantum electrodynamics

We investigate the effects of coupling a quantum-magnetic cavity field to molecules. Our high-precision auxiliary-field quantum Monte Carlo calculations capture the effect of the cavity field in the presence of electron correlations, and their interplay and competition. In H₂, we find that a strong enough cavity coupling makes the original bound ground state metastable, along with inverting the singlet-triplet gap. In ring molecules e.g., H$_n$, the magnetic cavity coupling stabilizes symmetric geometries. As a consequence, open-shell rings such as H₄, H₈, or C₄H₄, which would undergo Jahn-Teller distortions outside of the cavity, obtain exotic spin or ring-current polarized, antiaromatic ground states. These effects are enhanced by increasing the molecule concentration inside the cavity. Our results suggest cavity quantum electrodynamics beyond the long-wavelength approximation as a promising avenue for cavity-altered chemistry.