Quantum-electrodynamical time-dependent density functional theory description of molecules in optical cavities
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arXiv
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| Autores principales: | , , , |
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| Formato: | Preprint |
| Publicado: |
2025
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| _version_ | 1866917104710582272 |
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| author | Aklilu, Yetmgeta Shepherd, Matthew Covington, Cody L. Varga, Kalman |
| author_facet | Aklilu, Yetmgeta Shepherd, Matthew Covington, Cody L. Varga, Kalman |
| contents | A quantum electrodynamical time-dependent density functional theory framework is applied to describe strongly coupled light--matter interactions in cavity environments. The formalism utilizes a tensor product approach, coupling real-space electronic wave functions with Fock space photonic states. Various molecular systems serve as test cases to examine how coupling parameters and cavity frequencies affect molecular geometry, polaritonic spectra, and intermolecular binding. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2509_19036 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Quantum-electrodynamical time-dependent density functional theory description of molecules in optical cavities Aklilu, Yetmgeta Shepherd, Matthew Covington, Cody L. Varga, Kalman Chemical Physics Mesoscale and Nanoscale Physics A quantum electrodynamical time-dependent density functional theory framework is applied to describe strongly coupled light--matter interactions in cavity environments. The formalism utilizes a tensor product approach, coupling real-space electronic wave functions with Fock space photonic states. Various molecular systems serve as test cases to examine how coupling parameters and cavity frequencies affect molecular geometry, polaritonic spectra, and intermolecular binding. |
| title | Quantum-electrodynamical time-dependent density functional theory description of molecules in optical cavities |
| topic | Chemical Physics Mesoscale and Nanoscale Physics |
| url | https://arxiv.org/abs/2509.19036 |