发表机构
Univ Toulouse, CNRS, LPT; European Theoretical Spectroscopy Facility (ETSF); Univ Toulouse, CNRS, LCPQ（图卢兹大学，法国国家科学研究中心，理论物理实验室; 欧洲理论光谱设施; 图卢兹大学，法国国家科学研究中心，量子化学实验室）
机构由 AI 辅助整理，请以论文原文为准。AI 中文总结
该研究将多通道戴森方程用于原子和分子光电子能谱模拟，引入数值高效方法计算光谱函数，对比不同方法结果，发现其能更好描述卫星峰特征，还讨论了卫星能量收敛问题并提出外推方法。
AI 中文摘要
我们最近提出了用于各种光谱从头算模拟的多通道戴森方程。特别是，我们引入了一个用于描述光电子能谱的多通道戴森方程。在这项工作中，我们将我们的方法应用于原子和分子光电子能谱的模拟。我们引入了一种数值高效的方法来计算它们的光谱函数。我们将多通道戴森方程得到的光谱与全组态相互作用和GW方法得到的光谱进行比较。结果表明，多通道戴森方程比GW方法能更好地描述由于振激过程产生的卫星峰特征。最后，我们还讨论了卫星能量随基组大小的缓慢收敛，并提出了一种简单的外推方法以达到完全基组极限。
英文摘要
We recently presented multichannel Dyson equations for the \textit{ab initio} simulation of various spectroscopies. In particular, we introduced a multichannel Dyson equation for the description of photoemission spectra. In this work, we apply our approach to the simulation of photoemission spectra of atoms and molecules. We introduce a numerically efficient approach to calculate their spectral functions. We compare the spectra obtained within the multichannel Dyson equation to those obtained with full configuration interaction and the $GW$ method. We are thus able to show that the satellite features due to shake-up processes are significantly better described by the multichannel Dyson equation than by $GW$. Finally, we also discuss the slow convergence of the satellite energies with the size of the basis set and we propose a simple extrapolation method to reach the complete basis-set limit.
