Polaritonic Coupled-Cluster Theory
Chemical Physics
2020-07-01 v2 Quantum Physics
Abstract
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.
Cite
@article{arxiv.1909.02401,
title = {Polaritonic Coupled-Cluster Theory},
author = {Uliana Mordovina and Callum Bungey and Heiko Appel and Peter J. Knowles and Angel Rubio and Frederick R. Manby},
journal= {arXiv preprint arXiv:1909.02401},
year = {2020}
}
Comments
9 pages, 6 figures