Liebenthal Marcus D, Vu Nam, DePrince A Eugene
Department of Chemistry and Biochemistry, Florida State University, Tallahassee, Florida 32306-4390, USA.
J Chem Phys. 2022 Feb 7;156(5):054105. doi: 10.1063/5.0078795.
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.
运动方程耦合簇理论（EOM-EA-CC）的电子附着变体在腔量子电动力学（QED）框架内被推广到强光-物质耦合的情况。由此产生的EOM-EA-QED-CC形式体系为多电子系统中腔诱导效应提供了一种从头算、相关且非微扰的描述，补充了其他最近提出的基于腔QED的CC理论扩展。重要的是，这项工作表明EOM-CC理论的QED推广是探索福克空间中粒子非守恒部分的有用框架，从而为同时描述强电子-电子和电子-光子相关效应开辟了一条前进的道路。
