Engineering molecular potential energy surfaces using magnetic cavity quantum electrodynamics

• URL: http://arxiv.org/abs/2604.20969v1
• Date: Wed, 22 Apr 2026 18:02:45 GMT
• Title: Engineering molecular potential energy surfaces using magnetic cavity quantum electrodynamics
• Abstract summary: A strong enough cavity coupling makes the original ground state metastable, along with inverting the singlet-triplet gap.<n>Open-shell rings such as H$_4$, H$_8$, or C$_4$H$_4$, which would undergo Jahn-Teller distortions outside of the cavity, obtain exotic spin or ring-current polarized, antiaromatic ground states.<n>Our results suggest cavity quantum electrodynamics beyond the long-wavelength approximation is a promising avenue for cavity-altered chemistry.
• Score: 3.803794319726633
• License: http://creativecommons.org/licenses/by/4.0/
• Abstract: 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 H$_2$, 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 H$_4$, H$_8$, or C$_4$H$_4$, 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.

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