The Journal of Physical Chemistry A, Journal Year: 2025, Volume and Issue: unknown

Published: May 9, 2025

The development of reliable ab initio methods for light-matter strong coupling is necessary a deeper understanding molecular polaritons. recently developed quantum electrodynamics Hartree-Fock model (SC-QED-HF) provides cavity-consistent orbitals, overcoming several difficulties related to the simpler QED-HF wave function. In this paper, we further develop method by implementing response theory SC-QED-HF. We compare derived linear equations with time-dependent and discuss validity equivalence relations connecting matter electromagnetic observables. Our results show that electron-photon correlation induces an excitation redshift compared energies, effect dipole self-energy on ground excited state properties different basis sets.

Language: Английский