Schwalbe Sebastian, Hahn Torsten, Liebing Simon, Trepte Kai, Kortus Jens
TU Freiberg, Institute of Theoretical Physics, Leipziger Str. 23, D-09599, Freiberg, Germany.
Department of Physics, Central Michigan University, Mount Pleasant, Michigan, 48859.
J Comput Chem. 2018 Nov 5;39(29):2463-2471. doi: 10.1002/jcc.25586. Epub 2018 Oct 11.
The Fermi-Löwdin orbital self-interaction correction (FLO-SIC) methodology is applied to atoms and molecules from the standard G2-1 test set. For the first time FLO-SIC results for the GGA-type PBE functional are presented. In addition, examples where FLO-SIC like any proper SIC provides qualitative improvements compared to standard DFT functionals are discussed in detail: the dissociation limit for , the step-wise linearity behavior for fractional occupation, as well as the significant reduction of the error of static polarizabilities. Further, ionization potentials and enthalpies of formation obtained by means of the FLO-SIC DFT method are compared to other SIC variants and experimental values. The self-interaction correction gives significant improvements if used with the LDA functional but shows worse performance in case of enthalpies of formation if the PBE-GGA functional is used. The errors are analyzed and the importance of the overbinding of hydrogen is discussed. © 2018 Wiley Periodicals, Inc.
费米-洛丁轨道自相互作用校正（FLO-SIC）方法应用于标准G2-1测试集的原子和分子。首次给出了广义梯度近似（GGA）型PBE泛函的FLO-SIC结果。此外，还详细讨论了与标准密度泛函理论（DFT）泛函相比，FLO-SIC像任何合适的自相互作用校正一样能提供定性改进的例子： 的解离极限、分数占据的逐步线性行为以及静态极化率误差的显著降低。此外，还将通过FLO-SIC DFT方法获得的电离势和生成焓与其他自相互作用校正变体及实验值进行了比较。自相互作用校正与局域密度近似（LDA）泛函一起使用时能带来显著改进，但如果使用PBE-GGA泛函，在生成焓方面表现较差。分析了误差并讨论了氢的过结合的重要性。© 2018威利期刊公司
