Strong coupling Møller-Plesset perturbation theory
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arXiv
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| Hauptverfasser: | , , , , |
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| Format: | Preprint |
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2025
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| _version_ | 1866910860897681408 |
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| author | Moutaoukal, Yassir El Riso, Rosario R. Castagnola, Matteo Ronca, Enrico Koch, Henrik |
| author_facet | Moutaoukal, Yassir El Riso, Rosario R. Castagnola, Matteo Ronca, Enrico Koch, Henrik |
| contents | Perturbative approaches are methods to efficiently tackle many-body problems, offering both intuitive insights and analysis of correlation effects. However, their application to systems where light and matter are strongly coupled is non-trivial. Specifically, the definition of suitable orbitals for the zeroth-order Hamiltonian represents a significant theoretical challenge. While reviewing previously investigated orbital choices, this work presents an alternative polaritonic orbital basis suitable for the strong coupling regime. We develop a quantum electrodynamical (QED) Møller-Plesset perturbation theory using orbitals obtained from the strong coupling QED Hartree-Fock. We assess the strengths and limitations of the different approaches and emphasize the essential role of using a consistent molecular orbital framework to achieve an accurate description of cavity-induced electron-photon correlation effects. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2501_08051 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Strong coupling Møller-Plesset perturbation theory Moutaoukal, Yassir El Riso, Rosario R. Castagnola, Matteo Ronca, Enrico Koch, Henrik Chemical Physics Perturbative approaches are methods to efficiently tackle many-body problems, offering both intuitive insights and analysis of correlation effects. However, their application to systems where light and matter are strongly coupled is non-trivial. Specifically, the definition of suitable orbitals for the zeroth-order Hamiltonian represents a significant theoretical challenge. While reviewing previously investigated orbital choices, this work presents an alternative polaritonic orbital basis suitable for the strong coupling regime. We develop a quantum electrodynamical (QED) Møller-Plesset perturbation theory using orbitals obtained from the strong coupling QED Hartree-Fock. We assess the strengths and limitations of the different approaches and emphasize the essential role of using a consistent molecular orbital framework to achieve an accurate description of cavity-induced electron-photon correlation effects. |
| title | Strong coupling Møller-Plesset perturbation theory |
| topic | Chemical Physics |
| url | https://arxiv.org/abs/2501.08051 |