论文标题
Fermi-Löwdin自我交互校正有机分子电离能
The Fermi-Löwdin self-interaction correction for ionization energies of organic molecules
论文作者
论文摘要
（半） - 局部密度函数近似（DFAS）患有自我交互误差（SIE）。当将第一个电离能（IE）计算为最高占地轨道（HO）特征值的负时，与准粒子计算相比，DFAS众所周知。 HO的不准确性归因于DFAS固有的SIE。我们根据有机电子和聚合物供体材料相关的14个小到中等大小的有机分子的Perdew-Zunger自相互作用校正评估了IE。尽管发现自我交互校正的DFA可显着改善IE相对于未校正的DFA，但它们高估了。但是，当使用Iso-Orbital指示器Zσ的函数内部缩放自相互作用校正时，只有SIE显着的区域才能得到校正。我们讨论了这些方法，并展示了这些方法如何显着改善有机分子的HO特征值的描述。
(Semi)-local density functional approximations (DFAs) suffer from self-interaction error (SIE). When the first ionization energy (IE) is computed as the negative of the highest-occupied orbital (HO) eigenvalue, DFAs notoriously underestimate them compared to quasi-particle calculations. The inaccuracy for the HO is attributed to SIE inherent in DFAs. We assessed the IE based on Perdew-Zunger self-interaction corrections on 14 small to moderate-sized organic molecules relevant in organic electronics and polymer donor materials. Though self-interaction corrected DFAs were found to significantly improve the IE relative to the uncorrected DFAs, they overestimate. However, when the self-interaction correction is interiorly scaled using a function of the iso-orbital indicator zσ, only the regions where SIE is significant get a correction. We discuss these approaches and show how these methods significantly improve the description of the HO eigenvalue for the organic molecules.
