A Shortcut to Self-Consistent Light-Matter Interaction and Realistic Spectra from First-Principles

Abstract

We introduce a simple approach how an electromagnetic environment can be efficiently embedded into state-of-the-art electronic structure methods, taking the form of radiation-reaction forces. We demonstrate that this self-consistently provides access to radiative emission, natural linewidth, Lamb shifts, strong-coupling, electromagnetically induced transparency, Purcell-enhanced and superradiant emission. As an example, we illustrate its seamless integration into time-dependent density-functional theory with virtually no additional cost, presenting a convenient shortcut to light-matter interactions.

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• Machine Learning for Polaritonic Chemistry: Accessing chemical kinetics
• Controlling Plasmonic Catalysis via Strong Coupling with Electromagnetic Resonators
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• Understanding polaritonic chemistry from ab initio quantum electrodynamics
• Resonant tunneling diodes in semiconductor microcavities: modeling polaritonic features in the THz displacement current
• Practical guide to the statistical mechanics of molecular polaritons