论文标题
在许多电子区域的perdew-zunger自我交织校正的轨道上缩小的轨道上的改进
Improvements in the orbitalwise scaling down of Perdew-Zunger self-interaction correction in many-electron regions
论文作者
论文摘要
Perdew-Zunger（PZ）方法提供了一种通过轨道上轨道上的密度功能近似值从密度函数近似值中删除自身相互作用（SI）的方法。 PZ方法为诸如屏障高度或解离能等性质提供了重大改进，但导致过度校正了Si-Uncorcrected半本地函数很好地描述的性能。一种纠正过度校正趋势的方法是缩小许多电子区域中每个轨道的SI校正大小。我们已经实施了Vydrov等人的OrbitalWision缩放Si-Correction（OSIC）方案。 [J。化学物理。 124，094108（2006）]使用Fermi-LöwdinSi-Correction方法。在使用先前报道的OSIC-LSDA结果验证OSIC实现后，我们使用最成功的非经验扫描元GGGA功能检查了其性能。使用不同形式的缩放因子鉴定单电子区域，我们评估了osic-scan在广泛特性中的性能：原子的总能量，电离电位和电子亲和力，雾化能量，雾化能，解离和反应能量，反应能量以及分子的反应屏障高度。我们的结果表明，OSIC -SCAN比先前报道的OSIC -LSDA，-PBE和-TPSS结果提供了更高的结果。此外，我们提出了OSIC（SOSIC）的选择性缩放，以消除其主要缺点，以破坏潜力的$ -1/R $渐近行为。 Sosic方法给出了最高的占据轨道特征值实际上与PZSIC中的轨道值相同，并且与Osic不同，即使具有更大的缩放因素，也提供了绑定的原子阴离子。与PZSIC或OSIC相比，SOSIC提供了对总能量和屏障高度的更平衡的描述。
The Perdew-Zunger (PZ) method provides a way to remove the self-interaction (SI) error from density functional approximations on an orbital by orbital basis. The PZ method provides significant improvements for the properties such as barrier heights or dissociation energies but results in over-correcting the properties well described by SI-uncorrected semi-local functional. One cure to rectify the over-correcting tendency is to scale down the magnitude of SI-correction of each orbital in the many electron region. We have implemented the orbitalwise scaled down SI-correction (OSIC) scheme of Vydrov et al. [J. Chem. Phys. 124, 094108 (2006)] using the Fermi-Löwdin SI-correction method. After validating the OSIC implementation with previously reported OSIC-LSDA results, we examine its performance with the most successful non-empirical SCAN meta-GGA functional. Using different forms of scaling factors to identify one-electron regions, we assess the performance of OSIC-SCAN for a wide range of properties: total energies, ionization potentials and electron affinities for atoms, atomization energies, dissociation and reaction energies, and reaction barrier heights of molecules. Our results show that OSIC-SCAN provides superior results than the previously reported OSIC-LSDA, -PBE, and -TPSS results. Furthermore, we propose selective scaling of OSIC (SOSIC) to remove its major shortcoming that destroys the $-1/r$ asymptotic behavior of the potentials. The SOSIC method gives the highest occupied orbital eigenvalues practically identical to those in PZSIC and unlike OSIC provides bound atomic anions even with larger powers of scaling factors. SOSIC compared to PZSIC or OSIC provides more balanced description of total energies and barrier heights.
