Orbital-resolved DFT+U for molecules and solids

We present an orbital-resolved extension of the Hubbard U correction to density-functional theory (DFT). Compared to the conventional shell-averaged approach, the prediction of...我们提出了一种针对密度泛函理论（DFT）的哈伯德U（Hubbard U）校正的轨道分辨扩展方案。相较于传统的壳层平均方法，其对……的预测