论文标题
DFT+U类型的功能，可显式解决平面条件
A DFT+U type functional derived to explicitly address the flat plane condition
论文作者
论文摘要
新的DFT+U类型纠正函数是从第一原理得出的，以在局部子空间上强制实施平面条件，从而分配了从哈伯德模型的临时派生。公式5给出的新得出的功能在解散的S块二聚体的总能量以及解离的H5+环系统中产生的相对误差低于0.6％。相比之下，Bare PBE和PBE+U（使用Dudarev的1998 Hubbard函数）的相对能量误差分别高达8.0％和20.5％。
A new DFT+U type corrective functional is derived from first principles to enforce the flat plane condition on localized subspaces, thus dispensing with the need for an ad hoc derivation from the Hubbard model. The newly derived functional as given by equation 5 yields relative errors below 0.6% in the total energy of the dissociated s-block dimers as well as the dissociated H5+ ring system. In comparison bare PBE and PBE+U (using Dudarev's 1998 Hubbard functional) yields relative energetic errors as high as 8.0% and 20.5% respectively.
