2019/09/30 by Uliana Mordovina, Callum Bungey, Heiko Appel +3 · 1 citation
Physics and Astronomy · #physics.chem-ph #quant-ph
paper · pdf · doi:10.1103/physrevresearch.2.023262
published as Phys. Rev. Research 2, 023262 (2020) · 9 pages, 6 figures
arxiv created 2019/12/31 · arxiv updated 2020/07/01
We develop coupled-cluster theory for systems of electrons strongly coupled to photons, providing a promising theoretical tool in polaritonic chemistry with a perspective of application to all types of fermion-boson coupled systems. We show benchmark results for model molecular Hamiltonians coupled to cavity photons. By comparing to full configuration interaction results for various ground-state properties and optical spectra, we demonstrate that our method captures all key features present in the exact reference, including Rabi splittings and multi-photon processes. Further, a path on how to incorporate our bosonic extension of coupled-cluster theory into existing quantum chemistry programs is given.