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

TL;DR

This paper presents a straightforward method to incorporate electromagnetic environments into electronic structure calculations, enabling accurate simulation of light-matter interactions and related phenomena with minimal computational overhead.

Contribution

It introduces a simple, self-consistent approach to embed electromagnetic effects into first-principles methods, enhancing the simulation of optical phenomena.

Findings

Accurately models radiative emission and linewidths

Reproduces Lamb shifts and strong-coupling effects

Integrates seamlessly with time-dependent density-functional theory

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.