Strong coupling quantum electrodynamics Hartree-Fock response theory
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arXiv
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| Autores principales: | , , , , |
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| Formato: | Preprint |
| Publicado: |
2025
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| _version_ | 1866913700692099072 |
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| author | Castagnola, Matteo Riso, Rosario R. Moutaoukal, Yassir El Ronca, Enrico Koch, Henrik |
| author_facet | Castagnola, Matteo Riso, Rosario R. Moutaoukal, Yassir El Ronca, Enrico Koch, Henrik |
| contents | The development of reliable ab initio methods for light-matter strong coupling is necessary for a deeper understanding of molecular polaritons. The recently developed strong coupling quantum electrodynamics Hartree-Fock model (SC-QED-HF) provides cavity-consistent molecular orbitals, overcoming several difficulties related to the simpler QED-HF wave function. In this paper, we further develop this method by implementing the response theory for SC-QED-HF. We compare the derived linear response equations with the time-dependent QED-HF theory and discuss the validity of equivalence relations connecting matter and electromagnetic observables. Our results show that electron-photon correlation induces an excitation redshift compared to the time-dependent QED-HF energies, and we discuss the effect of the dipole self-energy on the ground and excited state properties with different basis sets. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2502_14511 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Strong coupling quantum electrodynamics Hartree-Fock response theory Castagnola, Matteo Riso, Rosario R. Moutaoukal, Yassir El Ronca, Enrico Koch, Henrik Chemical Physics The development of reliable ab initio methods for light-matter strong coupling is necessary for a deeper understanding of molecular polaritons. The recently developed strong coupling quantum electrodynamics Hartree-Fock model (SC-QED-HF) provides cavity-consistent molecular orbitals, overcoming several difficulties related to the simpler QED-HF wave function. In this paper, we further develop this method by implementing the response theory for SC-QED-HF. We compare the derived linear response equations with the time-dependent QED-HF theory and discuss the validity of equivalence relations connecting matter and electromagnetic observables. Our results show that electron-photon correlation induces an excitation redshift compared to the time-dependent QED-HF energies, and we discuss the effect of the dipole self-energy on the ground and excited state properties with different basis sets. |
| title | Strong coupling quantum electrodynamics Hartree-Fock response theory |
| topic | Chemical Physics |
| url | https://arxiv.org/abs/2502.14511 |