Cavity Field-Driven Symmetry Breaking and Modulation of Vibrational Properties: Insights from the Analytical QED-HF Hessian
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arXiv
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| Main Authors: | Barlini, Alberto, Bianchi, Andrea, Melka-Trabski, Jan Haakon, Bloino, Julien, Koch, Henrik |
|---|---|
| Format: | Preprint |
| Published: |
2025
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| Subjects: | |
| Online Access: | |
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