Investigating Molecular Exciton Polaritons Using Ab Initio Cavity Quantum Electrodynamics.

ABSTRACT: Coupling molecules to the quantized radiation field inside an optical cavity creates a set of new photon-matter hybrid states called polariton states. We combine electronic structure theory with quantum electrodynamics (QED) to investigate molecular polaritons using ab initio simulations. This framework joins unperturbed electronic adiabatic states with the Fock state basis to compute the eigenstates of the QED Hamiltonian. The key feature of this "parametrized QED" approach is that it provides the exact molecule-cavity interactions, limited by only approximations made in the electronic structure. Using time-dependent density functional theory, we demonstrated comparable accuracy with QED coupled cluster benchmark results for predicting potential energy surfaces in the ground and ex

SUBMITTER: Weight BM 

PROVIDER: S-EPMC10316409 | biostudies-literature | 2023 Jun

REPOSITORIES: biostudies-literature