Quantum-Electrodynamical Time-Dependent Density Functional Theory Description of Molecules Interacting with Light
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arXiv
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| Main Authors: | , , , |
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| Format: | Preprint |
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2026
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| _version_ | 1866908778910187520 |
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| author | Aklilu, Yetmgeta Yang, Tiany Covington, Cody Varga, Kalman |
| author_facet | Aklilu, Yetmgeta Yang, Tiany Covington, Cody Varga, Kalman |
| contents | We study light-mediated interactions between spatially separated molecules using real-time quantum electrodynamical time-dependent density functional theory based on the Pauli-Fierz Hamiltonian. An ultrashort delta-kick excitation selectively perturbs a single molecule, while a second, distant molecule remains initially unexcited. In free space, the excitation stays localized and no response is observed in the second molecule. In contrast, when both molecules are coupled to the same cavity mode, the initial excitation induces coherent dynamics in the distant molecule through the shared quantized electromagnetic field. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2601_14444 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Quantum-Electrodynamical Time-Dependent Density Functional Theory Description of Molecules Interacting with Light Aklilu, Yetmgeta Yang, Tiany Covington, Cody Varga, Kalman Chemical Physics We study light-mediated interactions between spatially separated molecules using real-time quantum electrodynamical time-dependent density functional theory based on the Pauli-Fierz Hamiltonian. An ultrashort delta-kick excitation selectively perturbs a single molecule, while a second, distant molecule remains initially unexcited. In free space, the excitation stays localized and no response is observed in the second molecule. In contrast, when both molecules are coupled to the same cavity mode, the initial excitation induces coherent dynamics in the distant molecule through the shared quantized electromagnetic field. |
| title | Quantum-Electrodynamical Time-Dependent Density Functional Theory Description of Molecules Interacting with Light |
| topic | Chemical Physics |
| url | https://arxiv.org/abs/2601.14444 |