Equation-of-motion cavity quantum electrodynamics coupled-cluster theory for electron attachment

TL;DR

This paper extends equation-of-motion coupled-cluster theory to include strong light-matter interactions within cavity QED, enabling ab initio modeling of electron attachment processes influenced by quantized electromagnetic fields.

Contribution

It introduces a novel EOM-EA-CC formalism within cavity QED, allowing for non-perturbative, correlated descriptions of electron-photon interactions in many-electron systems.

Findings

Demonstrates the formalism's ability to describe cavity-induced effects

Provides a framework for simultaneous electron-electron and electron-photon correlation

Establishes a path for exploring particle non-conserving sectors in Fock space

Abstract

The electron attachment variant of equation-of-motion coupled-cluster theory (EOM-EA-CC) is generalized to the case of strong light-matter coupling within the framework of cavity quantum electrodynamics (QED). The resulting EOM-EA-QED-CC formalism provides an ab initio, correlated, and non-perturbative description of cavity-induced effects in many-electron systems that complements other recently proposed cavity-QED-based extensions of coupled-cluster theory. Importantly, this work demonstrates that QED generalizations of EOM-CC theory are useful frameworks for exploring particle non-conserving sectors of Fock space, thereby establishing a path forward for the simultaneous description of both strong electron-electron and electron-photon correlation effects.