We present a thorough investigation of the errors in results obtained with the combination of frozen-density embedding theory and the algebraic diagrammatic construction scheme for the polarization propagator of second order (FDE-ADC(2)). The study was carried out on a set of 52 intermolecular complexes with varying interaction strength, each consisting of a chromophore of fundamental interest and a few small molecules in its environment. The errors emerging in frozen-density embedding theory-based methods originate from (a) the solver of the quantum many-body problem used to obtain the embedded wave function (Ψ_A^emb), (b) the approximation for the explicit density functional for the embedding potential, and (c) the choice of the density representing the environment (ρ_B(r⃗)). The present work provides a comprehensive analysis of the errors in the excitation energies based on the last two factors. Furthermore, a density-overlap-based parameter is proposed to be used as an a priori criterion of applicability.

中文翻译：

---

冻结密度嵌入理论激发能量转移的基准：基于密度重叠的适用性阈值的引入

我们对冻结密度嵌入理论和二阶偏振传播器（FDE-ADC（2））的代数图解构造方案相结合，得出的结果误差进行了深入研究。该研究是在一组52种分子间复合物上进行的，这些复合物具有不同的相互作用强度，每种复合物都由基本感兴趣的生色团和周围环境中的一些小分子组成。基于冻结密度嵌入理论的方法中出现的误差源于（a）用于获得嵌入波函数（many _A ^emb）的量子多体问题的求解器，（b）近似密度泛函的近似。嵌入电位，和（c）表示环境（ρ密度的选择_乙（r⃗））。本工作基于最后两个因素对激励能量的误差进行了全面的分析。此外，提出了基于密度重叠的参数作为适用性的先验标准。