Journal Article

PUBDB-2020-03971

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Polaritonic coupled-cluster theory

Mordovina, U.MPG* ; Bungey, C. ; Appel, H.CFEL*MPG* ; Knowles, P. J. ; Rubio, A. (Corresponding author)CFEL*MPG* ; Manby, F. R.

2020
APS College Park, MD

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Please use a persistent id in citations: doi:10.1103/PhysRevResearch.2.023262  doi:10.3204/PUBDB-2020-03971

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.

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Contributing Institute(s):

1. Forschungsgruppe für strukturelle Dynamik (MPSD)
2. MPSD (CFEL-MPT)

Research Program(s):

1. 899 - ohne Topic (POF3-899) (POF3-899)

Experiment(s):

1. No specific instrument

Appears in the scientific report 2020

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