ArticleJournal of chemical theory and computation2022
Ab Initio Linear-Response Approach to Vibro-Polaritons in the Cavity Born-Oppenheimer Approximation.
Article in Journal of chemical theory and computation, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 9 papers.
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9 citing papers in PubMed.
- Cavity Born-Oppenheimer Coupled Cluster Theory: Toward Electron Correlation in the Vibrational Strong Light-Matter Coupling Regime.Journal of chemical theory and computation · 2025Article
- Cavity Field-Driven Symmetry Breaking and Modulation of Vibrational Properties: Insights from the Analytical QED-HF Hessian.Journal of chemical theory and computation · 2025Article
- A Quantum Chemistry Approach to Linear Vibro-Polaritonic Infrared Spectra with Perturbative Electron-Photon Correlation.The journal of physical chemistry letters · 2024Article
- Machine Learning for Polaritonic Chemistry: Accessing Chemical Kinetics.Journal of the American Chemical Society · 2024Article
- Ab Initio Vibro-Polaritonic Spectra in Strongly Coupled Cavity-Molecule Systems.Journal of chemical theory and computation · 2023Article
- Understanding Polaritonic Chemistry from Ab Initio Quantum Electrodynamics.Chemical reviews · 2023Review
- Recent advances in quantum nanophotonics: plexcitonic and vibro-polaritonic strong coupling and its biomedical and chemical applications.Nanophotonics (Berlin, Germany) · 2023Review
- Nonadiabatic Wave Packet Dynamics with Ab Initio Cavity-Born-Oppenheimer Potential Energy Surfaces.Journal of chemical theory and computation · 2023Article
- Polaritonic Chemistry from First Principles via Embedding Radiation Reaction.The journal of physical chemistry letters · 2022Article
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2 authors.
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Abstract
Recent years have seen significant developments in the study of strong light-matter coupling including the control of chemical reactions by altering the vibrational normal modes of molecules. In the vibrational strong coupling regime, the normal modes of the system become hybrid modes which mix nuclear, electronic, and photonic degrees of freedom. First-principles methods capable of treating light and matter degrees of freedom on the same level of theory are an important tool in understanding such systems. In this work, we develop and apply a generalized force constant matrix approach to the study of mixed vibration-photon (vibro-polariton) states of molecules based on the cavity Born-Oppenheimer approximation and quantum-electrodynamical density-functional theory. With this method, vibro-polariton modes and infrared spectra can be computed via linear-response techniques analogous to those widely used for conventional vibrations and phonons. We also develop an accurate model that highlights the consistent treatment of cavity-coupled electrons in the vibrational strong coupling regime. These electronic effects appear as new terms previously disregarded by simpler models. This effective model also allows for an accurate extrapolation of single and two molecule calculations to the collective strong coupling limit of hundreds of molecules. We benchmark these approaches for single and many CO
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