Bonn 2025 – scientific programme

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Q: Fachverband Quantenoptik und Photonik

Q 7: Polaritonic Effects in Molecular Systems I (joint session MO/Q)

Q 7.5: Talk

Monday, March 10, 2025, 12:00–12:15, HS XV

Polaritonic Molecular Orbitals — •Yassir El Moutaoukal — Norwegian University of Science and Technology, 7491 Trondheim, Norway

A comprehensive understanding of electron-photon correlation is essential for describing the reshaping of molecular orbitals in quantum electrodynamics (QED) environments.

The strong coupling QED Hartree-Fock (SC-QED-HF) theory tackles these aspects by providing consistent molecular orbitals in the strong coupling regime. The previous implementation, however, displays significant convergence issues.

In this talk I present how these limitations can be overcome by capturing the coupling between the electron-photon dressing parameters, enhancing the modeling of large molecular systems coupled to electromagnetic vacuum fluctuations.

The development of more correlated methods and response theory using the SC-QED-HF reference wavefuction are now possible and currently in development, as well as the extension to a multi-mode Hamiltonian and chiral cavities.

Keywords: polaritonics; elecron-photon correlation; molecular orbitals; strong coupling