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arXiv · 2111.08058

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

Marcus D. Liebenthal·Nam Vu·A. Eugene DePrince III
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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.

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Marcus D. Liebenthal, Nam Vu, A. Eugene DePrince III. 2021-11-15. Equation-of-motion cavity quantum electrodynamics coupled-cluster theory for electron attachment. https://doi.org/10.1063/5.0078795

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