论文标题
Perdew-Zunger自我交织校正，DFT+U和RUNG 3.5密度函数的统一
Unification of Perdew-Zunger Self-Interaction Correction, DFT+U, and Rung 3.5 Density Functionals
论文作者
论文摘要
我们将Perdew-Zunger自我交织校正（PZSIC）统一到近似密度功能理论（DFT），Hubbard校正DFT+U和rung 3.5功能中的绝热投影形式主义。我们修改了Kohn-Sham参考系统，在选定状态中引入了电子自我互动。选择这些状态作为局部轨道，局部原子状态或空间中每个点的状态可恢复PZSIC，DFT+U和RUNG 3.5。典型的Hubbard U参数近似缩小的PZSIC。 DFT+U的Rung 3.5变体在均质电子气体中打开带隙。
We unify the Perdew-Zunger self-interaction correction (PZSIC) to approximate density functional theory (DFT), the Hubbard correction DFT+U, and Rung 3.5 functionals within the Adiabatic Projection formalism. We modify the Kohn-Sham reference system, introducing electron self-interaction in selected states. Choosing those states as localized orbitals, localized atomic states, or states at each point in space recovers PZSIC, DFT+U, and Rung 3.5. Typical Hubbard U parameters approximate scaled-down PZSIC. A Rung 3.5 variant of DFT+U opens a band gap in the homogeneous electron gas.
