Ultrafast Charge Migration in Molecules Placed in Strong field Cavity

Optical cavities can hybridize electronic structure of molecules with quantized radiation, thereby influencing their properties and behavior. Predictive modeling of the cavity-induced effects requires the development of correlated electronic-structure theory consistent with cavity QED Hamiltonians. Here, we extend the high-level Green’s function–based algebraic diagrammatic construction (ADC) scheme to describe ionic states of molecules embedded in an optical cavity. Computing cavity-modified energies of electronic states and their spectral signatures, we enable quantitative analysis of polaritonic states and cavity-induced effects on the molecule. We further investigate the effects of the cavity on the charge migration dynamics following ionization, showing that the light-matter coupling can modify both the coherence and spatial character of the time-dependent charge density. This framework provides an ab initio route to correlated molecular polaritons and cavity-controlled charge migration, enabling predictive investigations and tunable control of ultrafast electronic dynamics in QED environments.