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January 17, 2022The Journal of Chemical Physics51 citationsOpen Access

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

MLMarcus D. LiebenthalFlorida State UniversityNVNam VuUniversity of North Carolina at CharlotteADA. Eugene DePrinceFlorida State University

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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 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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Liebenthal et al. (2022) studied this question.

synapsesocial.com/papers/69dcc77e98c6111533e53effhttps://doi.org/10.1063/5.0078795
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