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

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.

References in corpus (8)

• Quantum Electrodynamical Density-Functional Theory: Bridging Quantum Optics and Electronic-Structure Theory
• Intermolecular interactions in optical cavities: an ab initio QED study
• Cavity-modulated ionization potentials and electron affinities from quantum electrodynamics coupled-cluster theory
• Quantum-Electrodynamical Time-Dependent Density Functional Theory. I. A Gaussian Atomic Basis Implementation
• Crossing conditions in coupled cluster theory
• Strong coupling between localized surface plasmons and molecules by coupled cluster theory
• Light-matter hybrid-orbital-based first-principles methods: the influence of the polariton statistics
• p${}^{†}$q: A tool for prototyping many-body methods for quantum chemistry

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• Real-Space, Real-Time Approach to Quantum-Electrodynamical Time-Dependent Density Functional Theory
• On the characteristic features of ionization in QED environments
• Reduced-density-matrix-based ab initio cavity quantum electrodynamics
• Exact Ansatz of Fermion-Boson Systems for a Quantum Device
• Photon Many-body Dispersion: an Exchange-correlation Functional for Strongly Coupled Light-matter Systems
• Many-Body Excited States with a Contracted Quantum Eigensolver
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• Wavefunction Embedding for Molecular Polaritons
• Scalable Quantum Monte Carlo Method for Polariton Chemistry via Mixed Block Sparsity and Tensor Hypercontraction Method