McTague Jonathan, Foley Jonathan J
William Paterson University, Department of Chemistry, 300 Pompton Road, Wayne, New Jersey 07470, USA.
J Chem Phys. 2022 Apr 21;156(15):154103. doi: 10.1063/5.0091953.
We combine ab initio molecular electronic Hamiltonians with a cavity quantum electrodynamics model for dissipative photonic modes and apply mean-field theories to the ground- and excited-states of resulting polaritonic systems. In particular, we develop a non-Hermitian configuration interaction singles theory for mean-field ground- and excited-states of the molecular system strongly interacting with a photonic mode and apply these methods to elucidating the phenomenology of paradigmatic polaritonic systems. We leverage the Psi4Numpy framework to yield open-source and accessible reference implementations of these methods.
我们将从头算分子电子哈密顿量与用于耗散光子模式的腔量子电动力学模型相结合，并将平均场理论应用于所得极化子系统的基态和激发态。特别是，我们为与光子模式强烈相互作用的分子系统的平均场基态和激发态开发了一种非厄米组态相互作用单粒子理论，并将这些方法应用于阐明典型极化子系统的现象学。我们利用Psi4Numpy框架来生成这些方法的开源且易于获取的参考实现。
