强耦合轻物质系统的频率相关Sternheimer线性响应形式
Frequency-dependent Sternheimer linear-response formalism for strongly coupled light-matter systems
摘要：
量子光学实验的快速发展，特别是在腔量子电动力学和纳米等离子体激元领域，允许通过与量子场的强耦合来实质上修改和控制原子、分子和固体的化学和物理性质。伴随着这些实验进展的是最近发展的从头算方法，如量子电动力学密度泛函理论（QEDFT），它能够从第一原理描述这些强耦合系统。为了研究耦合到宽范围光子模式的相对大的系统的响应特性，从头算方法与系统尺寸的缩放变得相关。鉴于此，我们扩展了QEDFT框架内的线性响应Sternheimer方法，以有效地计算强耦合轻物质系统的激发态性质。利用这种方法，我们捕捉到了强光-物质耦合的特征，即与腔模强耦合的分子系统的色散和吸收特性。我们通过将物质系统耦合到电磁场的连续体来验证Sternheimer方法的效率。我们观察到的变化，耦合系统的光谱特征的洛伦兹线的形状变成法诺共振时，分子强烈的相互作用与连续模式。这项工作提供了一个替代的方法来有效地计算与量子化电磁场相互作用的大分子系统的激发态性质。
英文摘要：
The rapid progress in quantum-optical experiments especially in the field of cavity quantum electrodynamics and nanoplasmonics, allows to substantially modify and control chemical and physical properties of atoms, molecules and solids by strongly coupling to the quantized field. Alongside such experimental advances has been the recent development of ab-initio approaches such as quantum electrodynamical density-functional theory (QEDFT) that is capable of describing these strongly coupled systems from first-principles. To investigate response properties of relatively large systems coupled to a wide range of photon modes, ab-initio methods that scale well with system size become relevant. In light of this, we extend the linear-response Sternheimer approach within the framework of QEDFT to efficiently compute excited-state properties of strongly coupled light-matter systems. Using this method, we capture features of strong light-matter coupling both in the dispersion and absorption properties of a molecular system strongly coupled to the modes of a cavity. We exemplify the efficiency of the Sternheimer approach by coupling the matter system to the continuum of an electromagnetic field. We observe changes in the spectral features of the coupled system as Lorentzian line shapes turn into Fano resonances when the molecule interacts strongly with the continuum of modes. This work provides an alternative approach for computing efficiently excited-state properties of large molecular systems interacting with the quantized electromagnetic field.
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