论文标题
分子极化子的耦合簇理论：变化的地面和激发态
Coupled Cluster Theory for Molecular Polaritons: Changing Ground and Excited States
论文作者
论文摘要
我们提出了一种研究分子与光腔中与量子场强烈相互作用的分子相关方法。量子电动力学耦合簇理论提供了对地面和激发态腔诱导的效应的非扰动描述。使用该理论，我们展示了如何使用量子场来操纵电荷转移和分子的光化学特性。我们提出了一种提高电子脱合性并在接近圆锥形交叉点的基态势能表面的策略。
We present an ab initio correlated approach to study molecules that interact strongly with quantum fields in an optical cavity. Quantum electrodynamics coupled cluster theory provides a non-perturbative description of cavity-induced effects in ground and excited states. Using this theory, we show how quantum fields can be used to manipulate charge transfer and photochemical properties of molecules. We propose a strategy to lift electronic degeneracies and induce modifications in the ground state potential energy surface close to a conical intersection.
