Various methods going beyond density functional theory (DFT), such as DFT+U, hybrid functionals, meta-GGAs, GW, and DFT-embedded dynamical mean field theory (eDMFT), have been developed to describe the electronic structure of correlated materials, but it is unclear how accurate these methods can be expected to be when applied to a given strongly correlated solid. It is thus of pressing interest to compare their accuracy as they apply to different categories of materials. Here we introduce a novel paradigm in which a chosen set of beyond-DFT methods is systematically and uniformly tested on a chosen class of materials. For a first application, we choose the target materials to be the binary transition metal oxides FeO, CoO, MnO, and NiO in their antiferromagnetic phase and present a head-to-head comparison of spectral properties as computed using the various methods. We also compare with available experimental angle-resolved photoemission spectroscopy (ARPES), inverse-photoemission spectroscopy, and with optical absorption. For the class of compounds studied here, we find that both B3LYP and eDMFT reproduce the experiments quite well, with eDMFT doing best, in particular when comparing with the ARPES data.

已经开发了多种方法来描述相关材料的电子结构，这些方法超越了密度泛函理论（DFT），例如DFT + U，混合泛函，meta-GGA，GW和DFT嵌入的动力学平均场论（eDMFT），但是尚不清楚将这些方法应用于给定的高度相关的固体时，它们的精确度如何。因此，比较它们适用于不同类别的材料时的准确性是紧迫的兴趣。在这里，我们介绍了一种新颖的范例，其中在选定的材料类别上系统地，统一地测试了一组选定的超越DFT方法。在第一个应用中，我们选择目标材料为二元过渡金属氧化物FeO，CoO，MnO，NiO和NiO处于反铁磁相，并使用各种方法对光谱特性进行了头对头的比较。我们还将与可用的实验角度分辨光发射光谱（ARPES），反光发射光谱以及光吸收进行比较。对于此处研究的化合物类别，我们发现B3LYP和eDMFT都能很好地再现实验，其中eDMFT表现最好，尤其是与ARPES数据进行比较时。