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| Main Authors: | , , , , , |
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| Format: | Preprint |
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2025
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2512.14655 |
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| _version_ | 1866914204616753152 |
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| author | Ahmadabadi, Iman Lu, I-Te Cunha, Leonardo A. Ruggenthaler, Michael Flick, Johannes Rubio, Angel |
| author_facet | Ahmadabadi, Iman Lu, I-Te Cunha, Leonardo A. Ruggenthaler, Michael Flick, Johannes Rubio, Angel |
| contents | We present results of a photon-free exchange-correlation functional within the local density approximation (pxcLDA) for quantum electrodynamics density functional theory (QEDFT) that efficiently describes the electron density of many-electron systems across weak to strong light-matter coupling. Building on previous work [I-Te. Lu et al., Phys. Rev. A 109, 052823 (2024)] that captured electron-photon correlations via an exchange-correlation functional derived from the nonrelativistic Pauli-Fierz Hamiltonian and tested on one-electron systems, we use a simple procedure to compute a renormalization factor describing electron-photon correlations and inhomogeneity in the weak-coupling regime by comparing it with quantum electrodynamics coupled-cluster, and previous QEDFT optimized effective potential methods. Across various atoms and molecules, pxcLDA reproduces cavity-modified densities in close agreement with these references. The renormalization factor approaches unity as the system size or collective coupling increases, reflecting an electron-photon exchange-dominated behavior and improved accuracy for larger systems. This approach now offers a practical route to applying QEDFT functionals based on electron density to realistic electron systems. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2512_14655 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Testing electron-photon exchange-correlation functional performance for many-electron systems under weak and strong light-matter coupling Ahmadabadi, Iman Lu, I-Te Cunha, Leonardo A. Ruggenthaler, Michael Flick, Johannes Rubio, Angel Quantum Physics We present results of a photon-free exchange-correlation functional within the local density approximation (pxcLDA) for quantum electrodynamics density functional theory (QEDFT) that efficiently describes the electron density of many-electron systems across weak to strong light-matter coupling. Building on previous work [I-Te. Lu et al., Phys. Rev. A 109, 052823 (2024)] that captured electron-photon correlations via an exchange-correlation functional derived from the nonrelativistic Pauli-Fierz Hamiltonian and tested on one-electron systems, we use a simple procedure to compute a renormalization factor describing electron-photon correlations and inhomogeneity in the weak-coupling regime by comparing it with quantum electrodynamics coupled-cluster, and previous QEDFT optimized effective potential methods. Across various atoms and molecules, pxcLDA reproduces cavity-modified densities in close agreement with these references. The renormalization factor approaches unity as the system size or collective coupling increases, reflecting an electron-photon exchange-dominated behavior and improved accuracy for larger systems. This approach now offers a practical route to applying QEDFT functionals based on electron density to realistic electron systems. |
| title | Testing electron-photon exchange-correlation functional performance for many-electron systems under weak and strong light-matter coupling |
| topic | Quantum Physics |
| url | https://arxiv.org/abs/2512.14655 |