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Polaritonic coupled-cluster theory

MPS-Authors
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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;

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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;

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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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PhysRevResearch.2.023262.pdf
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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/21.11116/0000-0005-443D-B
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.