标题： 强耦合量子电动力学哈特里-福克响应理论 显示英文标题

标题： Strong coupling quantum electrodynamics Hartree-Fock response theory

摘要： 可靠从头算方法的发展对于深入理解分子极化子是必要的。最近开发的强耦合量子电动力学哈特里-福克模型(SC-QED-HF)提供了腔一致的分子轨道，克服了与更简单的QED-HF波函数相关的几个困难。在本文中，我们通过为SC-QED-HF实现响应理论进一步发展了该方法。我们将推导出的线性响应方程与时间依赖的QED-HF理论进行比较，并讨论连接物质和电磁可观测量的等价关系的有效性。我们的结果表明，与时间依赖的QED-HF能量相比，电子-光子相关性会引起激发态的红移，并我们讨论了不同基组下偶极自能对基态和激发态性质的影响。 显示英文摘要

摘要： The development of reliable ab initio methods for light-matter strong coupling is necessary for a deeper understanding of molecular polaritons. The recently developed strong coupling quantum electrodynamics Hartree-Fock model (SC-QED-HF) provides cavity-consistent molecular orbitals, overcoming several difficulties related to the simpler QED-HF wave function. In this paper, we further develop this method by implementing the response theory for SC-QED-HF. We compare the derived linear response equations with the time-dependent QED-HF theory and discuss the validity of equivalence relations connecting matter and electromagnetic observables. Our results show that electron-photon correlation induces an excitation redshift compared to the time-dependent QED-HF energies, and we discuss the effect of the dipole self-energy on the ground and excited state properties with different basis sets.