Engineering molecular potential energy surfaces using magnetic cavity quantum electrodynamics
Fuente:
arXiv
Guardado en:
| Autores principales: | , , , |
|---|---|
| Formato: | Preprint |
| Publicado: |
2026
|
| Materias: | |
| Acceso en línea: | |
| Etiquetas: |
Agregar Etiqueta
Sin Etiquetas, Sea el primero en etiquetar este registro!
|
| _version_ | 1866911616404029440 |
|---|---|
| author | Weber, Lukas Cunha, Leonardo dos Anjos Flick, Johannes Zhang, Shiwei |
| author_facet | Weber, Lukas Cunha, Leonardo dos Anjos Flick, Johannes Zhang, Shiwei |
| contents | 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2604_20969 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Engineering molecular potential energy surfaces using magnetic cavity quantum electrodynamics Weber, Lukas Cunha, Leonardo dos Anjos Flick, Johannes Zhang, Shiwei Chemical Physics Optics Quantum Physics 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. |
| title | Engineering molecular potential energy surfaces using magnetic cavity quantum electrodynamics |
| topic | Chemical Physics Optics Quantum Physics |
| url | https://arxiv.org/abs/2604.20969 |