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

J Chem Phys

Department of Chemistry and Biochemistry, Florida State University, Tallahassee, Florida 32306-4390, USA.

Published: February 2022

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 CC 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.

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http://dx.doi.org/10.1063/5.0078795DOI Listing

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