Coupled Cluster Theory for Molecular Polaritons: Changing Ground and Excited States

(submitted), (2020)

Coupled Cluster Theory for Molecular Polaritons: Changing Ground and Excited States

Tor S. Haugland, Enrico Ronca, Eirik F. Kjønstad, Angel Rubio, Henrik Koch

We present an ab initio correlated approach to study molecules that interact strongly with quantum fields in an optical cavity. Quantum electrodynamics coupled cluster theory provides a non-perturbative description of cavity-induced effects in ground and excited states. Using this theory, we show how quantum fields can be used to manipulate charge transfer and photochemical properties of molecules. We propose a strategy to lift electronic degeneracies and induce modifications in the ground state potential energy surface close to a conical intersection.

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arxiv
http://arxiv.org/abs/2005.04477
Notes
We acknowledge Laura Grazioli, Rosario Riso and Christian Sch¨afer for insightful discussions. We acknowledge computing resources through UNINETT Sigma2 - the National Infrastructure for High Performance Computing and Data Storage in Norway, through project number NN2962k. We acknowledge funding from the Marie Sk lodowska-Curie European Training Network COSINE - COmputational Spectroscopy In Natural sciences and Engineering, Grant Agreement No. 765739, the Research Council of Norway through FRINATEK projects 263110 and 275506. A.R. was supported by the European Research Council (ERC-2015-AdG694097), the Cluster of Excellence Advanced Imaging of Matter’ (AIM), Grupos Consolidados (IT1249-19) and SFB925. The Flatiron Institute is a division of the Simons Foundation

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