Superconductivity with a remarkably high $T_c$ has recently been observed in hole-doped ${\mathrm{NdNiO}}_2$, a material that shares similarities with the high-$T_c$ cuprates. This discovery promises new insights into the mechanism of unconventional superconductivity, but at the modeling level, there are fundamental issues that need to be resolved. While it is generally agreed that the low-energy properties of cuprates can, to a large extent, be captured by a single-band model, there has been a controversy in the recent literature about the importance of a multiband description of the nickelates. Here, we use a multisite extension of the recently developed $GW+\mathrm{EDMFT}$ method, which is free of adjustable parameters, to self-consistently compute the interaction parameters and electronic structure of hole-doped ${\mathrm{NdNiO}}_2$. This full ab initio simulation demonstrates the importance of a multiorbital description, even for the undoped compound, and it produces results for the resistivity and Hall conductance in qualitative agreement with experiment.

中文翻译：

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Nd1-xSrxNiO2的自态GW + EDMFT的正常状态

超导性极高 ${Ť}_C$ 最近在空穴掺杂中被观察到 ${钕}_2$，与高${Ť}_C$铜币。这一发现有望为非常规超导机制提供新的见解，但在建模级别，仍有一些基本问题需要解决。尽管普遍认为铜酸盐的低能特性可以在很大程度上通过单波段模型来捕获，但是在最近的文献中，关于镍酸盐的多波段描述的重要性一直存在争议。在这里，我们使用最近开发的多站点扩展$G\mathrm{w\; ^}+\mathrm{电子数据交换}$ 方法没有可调整的参数，可以自洽地计算空穴掺杂的相互作用参数和电子结构 ${钕}_2$。完整的从头算起仿真表明，即使对于未掺杂的化合物，多轨道描述也很重要，并且它的电阻率和霍尔电导率与实验定性一致，从而得出结果。