Polaritonic coupled-cluster theory

Mordovina, U.; Bungey, C.; Appel, H.; Knowles, P. J.; Rubio, A.; Manby, F. R.

doi:10.1103/PhysRevResearch.2.023262

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Polaritonic coupled-cluster theory

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Mordovina, U.
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;
Center for Free Electron Laser Science;
International Max Planck Research School for Ultrafast Imaging & Structural Dynamics (IMPRS-UFAST), Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;

Appel, H.
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;
Center for Free Electron Laser Science;

Rubio, A.
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;
Center for Free Electron Laser Science;
Center for Computational Quantum Physics (CCQ), Flatiron Institute;

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https://arxiv.org/abs/1909.02401
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https://dx.doi.org/10.1103/PhysRevResearch.2.023262
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Citation

Mordovina, U., Bungey, C., Appel, H., Knowles, P. J., Rubio, A., & Manby, F. R. (2020). Polaritonic coupled-cluster theory. Physical Review Research, 2(2): 023262. doi:10.1103/PhysRevResearch.2.023262.

Cite as: https://hdl.handle.net/21.11116/0000-0007-4025-7

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 multiphoton processes. Furthermore, a path on how to incorporate our bosonic extension of coupled-cluster theory into existing quantum chemistry programs is given.