Unified ab initio quantum-electrodynamical density-functional theory for cavity-modified electron-phonon-photon coupling in solids
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arXiv
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| Auteurs principaux: | , , , |
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| Format: | Preprint |
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2026
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| _version_ | 1866912981696118784 |
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| author | Fan, Benshu Lu, I-Te Ruggenthaler, Michael Rubio, Angel |
| author_facet | Fan, Benshu Lu, I-Te Ruggenthaler, Michael Rubio, Angel |
| contents | Quantum-electrodynamical density-functional theory (QEDFT) provides a first-principles framework for describing materials coupled to quantized electromagnetic fields. While QEDFT has successfully captured cavity-induced modifications of electronic structures in atoms and molecules, a fully self-consistent and accurate framework to simulate and predict the structural, phonon-related, polarization and optical response of periodic solids in optical cavities has remained elusive. Here, we introduce a unified QEDFT approach that incorporates collective light-matter coupling in the electronic ground state, density functional perturbation theory for phonons, and real-time time-dependent QEDFT for optical excitations. This framework enables \textit{ab initio} calculations of cavity-modified electronic and phononic dispersions, Born effective charges, dielectric tensors, and both resonant and non-resonant optical absorption spectra. Using wurtzite \ac{GaN} in an optical cavity as a case study, we demonstrate that the quantized vacuum field reshapes electronic, phononic and polarization properties, producing experimentally accessible signatures in the transmission and absorption spectra. These results establish QEDFT as a general first-principles platform for predicting and exploring cavity-modified quantum materials. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2603_24095 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Unified ab initio quantum-electrodynamical density-functional theory for cavity-modified electron-phonon-photon coupling in solids Fan, Benshu Lu, I-Te Ruggenthaler, Michael Rubio, Angel Materials Science Optics Quantum-electrodynamical density-functional theory (QEDFT) provides a first-principles framework for describing materials coupled to quantized electromagnetic fields. While QEDFT has successfully captured cavity-induced modifications of electronic structures in atoms and molecules, a fully self-consistent and accurate framework to simulate and predict the structural, phonon-related, polarization and optical response of periodic solids in optical cavities has remained elusive. Here, we introduce a unified QEDFT approach that incorporates collective light-matter coupling in the electronic ground state, density functional perturbation theory for phonons, and real-time time-dependent QEDFT for optical excitations. This framework enables \textit{ab initio} calculations of cavity-modified electronic and phononic dispersions, Born effective charges, dielectric tensors, and both resonant and non-resonant optical absorption spectra. Using wurtzite \ac{GaN} in an optical cavity as a case study, we demonstrate that the quantized vacuum field reshapes electronic, phononic and polarization properties, producing experimentally accessible signatures in the transmission and absorption spectra. These results establish QEDFT as a general first-principles platform for predicting and exploring cavity-modified quantum materials. |
| title | Unified ab initio quantum-electrodynamical density-functional theory for cavity-modified electron-phonon-photon coupling in solids |
| topic | Materials Science Optics |
| url | https://arxiv.org/abs/2603.24095 |