Coupled cluster theory for molecular polaritons

 · Invited

Abstract

I will present our recently developed ab initio correlated approach to study molecules that interact strongly with quantum fields in an optical cavity. Quantum electrodynamics coupled cluster theory (QED-CC)1 provides a nonperturbative 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. Cavity-induced modulation of intermolecular interactions are also discussed.2

1. Tor S. Haugland, Enrico Ronca, Eirik F. Kjønstad, Angel Rubio, and Henrik Koch, Phys. Rev. X 10, 041043 (2020).
2. Tor S. Haugland, Christian Schäfer, Enrico Ronca, Angel Rubio, and Henrik Koch, arXiv:2012.01080 [physics.chem-ph]

*We acknowledge computing resources through UNINETT Sigma2 (National Infrastructure for High Performance Computing and Data Storage in Norway) through Project No. NN2962k. We acknowledge funding from the Marie Sklodowska-Curie European Training Network COSINE (Computational Spectroscopy in Natural Sciences and Engineering) Grant Agreement No. 765739, and the Research Council of Norway through FRINATEK Projects No. 263110 and No. 275506. This work was supported by the European Research Council (ERC-2015-AdG694097), the Cluster of Excellence Advanced Imaging of Matter (AIM), and Grupos Consolidados Grants No. IT1249-19 and No. SFB925. The Flatiron Institute is a division of the Simons Foundation.

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Presenters

  • Henrik Koch

    • Faculty of Science, Scuola Normale Superiore di Pisa, Italy

Authors

  • Tor S. Haugland

    • Department of Chemistry, NTNU, Norge

  • Enrico Ronca

    • Istituto per i Processi Chimico Fisici del CNR

  • Eirik F. Kjønstad

    • Department of Chemistry, NTNU, Norge

  • Christian Schaefer

    • Max Planck Institute for the Structure and Dynamics of Matter and Center Free-Electron Laser Science, Hamburg, Germany

  • Angel Rubio

    • Max Plank Institute for the Structure and Dynamics of Matter; Center for Computational Quantum Physics Flatiron Institute
    • Max Planck Institute for the Structure and Dynamics of Matter
    • Theory, Max Planck Institute for the Structure and Dynamics of Matter
    • Max Planck Inst Structure & Dynamics of Matter
    • Physics, Max Planck Institute
    • Max Planck Institute for Structure and Dynamics of Matter and Center for Free-Electron Laser Science
    • Max Planck Institute for the Structure and Dynamics of Matter, Center for Free Electron Laser Science, 22761 Hamburg, Germany
    • Max Planck Institute for the Structure and Dynamics of Matter and Center Free-Electron Laser Science, Hamburg, Germany
    • Max Planck Institute for the Structure and Dynamics of Matter, Hamburg, Germany
    • MPSD Hamburg
    • Max Planck Institute
    • Max Planck Inst Structure & Dynamics of Matter; Center for Computational Quantum Physics Flatiron Institute, Simons Foundation NY, USA
    • Theory, Max Planck Inst Structure & Dynamics of Matter

  • Henrik Koch

    • Faculty of Science, Scuola Normale Superiore di Pisa, Italy