多层$GW$+EDMFT的内部一致性
Internal consistency of multi-tier $GW$+EDMFT
AI总结：
本研究针对多层$GW$+EDMFT从头算方法需选择低能窗口的问题，通过不同轨道模型测试其在SrXO₃体系中的一致性，验证了含$O_p$态模型的关联效应与实验吻合度，并分析了谱函数一致性等问题。
摘要：
多层$GW$+EDMFT方案是一种用于计算关联材料电子结构的从头算方法。该方法虽无需特设参数，但需要选择合适的能量窗口来描述低能强关联物理。本研究中，我们通过对一系列立方钙钛矿SrXO₃（X=V、Cr、Mn）采用不同低能窗口，测试了多层描述的一致性。具体而言，我们比较了3轨道$t_{2g}$模型、5轨道$t_{2g}+e_g$模型、12轨道$t_{2g}+O_p$模型，以及（针对SrVO₃的）14轨道$t_{2g}+e_g+O_p$模型，并将结果与已有的光电子能谱和X射线吸收测量结果进行对比。多层方法在$t_{2g}$和$t_{2g}+e_g$低能窗口下得到了一致的结果，而包含$O_p$态的模型产生了更强的关联效应，且大多与实验吻合良好，尤其是在谱的未占据部分。我们还讨论了费米子与玻色子谱函数之间的一致性以及卫星特征的物理起源，并给出了动量分辨的电荷磁化率。
英文摘要：
The multi-tier $GW$+EDMFT scheme is an ab-initio method for calculating the electronic structure of correlated materials. While the approach is free from ad-hoc parameters, it requires a selection of appropriate energy windows for describing low-energy and strongly correlated physics. In this study, we test the consistency of the multi-tier description by considering different low-energy windows for a series of cubic SrXO$_3$ (X=V,Cr,Mn) perovskites. Specifically, we compare the 3-orbital $t_{2g}$ model, the 5-orbital $t_{2g}+e_g$ model, the 12-orbital $t_{2g}+O_p$ model, and (in the case of SrVO$_3$) the 14-orbital $t_{2g}+e_g+O_p$ model and compare the results to available photoemission and X-ray absorption measurements. The multi-tier method yields consistent results for the $t_{2g}$ and $t_{2g}+e_g$ low-energy windows, while the models with $O_p$ states produce stronger correlation effects and mostly agree well with experiment, especially in the unoccupied part of the spectrum. We also discuss the consistency between the fermionic and bosonic spectral functions and the physical origin of satellite features, and present momentum-resolved charge susceptibilities.
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