适用于镁卟啉，C60和并五苯分子的自相互作用校正,The Journal of Chemical Physics

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适用于镁卟啉，C60和并五苯分子的自相互作用校正
The Journal of Chemical Physics ( IF 3.1 ) Pub Date : 2016-04-28 14:24:15 , DOI: 10.1063/1.4947042
Mark R. Pederson ₁ , Tunna Baruah ₂ , Der-you Kao ₃ , Luis Basurto ₂

Affiliation

我们已经应用了一种最新开发的方法，将通过费米轨道进行的自相互作用校正合并到镁卟啉，C _60中和并五苯分子。Fermi-Löwdin轨道相对于构造它们的Kohn-Sham轨道而言是局部不变的。可变地获得经过自我相互作用校正的能量，从而得到给出最小能量的一组最优的费米-洛丁轨道（正交费米轨道）。根据定义，费米轨道取决于某个点，该点称为描述符位置。对于镁卟啉，详细研究了描述符位置的初始选择在多大程度上影响了变分方法，并且根据费米轨道描述符对能量分布的复杂性进行了详细研究。此处介绍的应用程序还证明，该方法可以应用于包含数百个电子的较大分子系统。C的雾化能与Perdew-Wang 92函数的局部密度近似和Perdew-Burke-Ernzerhof函数的广义梯度近似相比，费米-洛丁轨道自相互作用校正方法中的_60个分子得到了显着改善。占据最高的分子轨道的特征值显示出质的提高。

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Self-interaction corrections applied to Mg-porphyrin, C60, and pentacene molecules

We have applied a recently developed method to incorporate the self-interaction correction through Fermi orbitals to Mg-porphyrin, C₆₀, and pentacene molecules. The Fermi-Löwdin orbitals are localized and unitarily invariant to the Kohn-Sham orbitals from which they are constructed. The self-interaction-corrected energy is obtained variationally leading to an optimum set of Fermi-Löwdin orbitals (orthonormalized Fermi orbitals) that gives the minimum energy. A Fermi orbital, by definition, is dependent on a certain point which is referred to as the descriptor position. The degree to which the initial choice of descriptor positions influences the variational approach to the minimum and the complexity of the energy landscape as a function of Fermi-orbital descriptors is examined in detail for Mg-porphyrin. The applications presented here also demonstrate that the method can be applied to larger molecular systems containing a few hundred electrons. The atomization energy of the C₆₀ molecule within the Fermi-Löwdin-orbital self-interaction-correction approach is significantly improved compared to local density approximation in the Perdew-Wang 92 functional and generalized gradient approximation of Perdew-Burke-Ernzerhof functionals. The eigenvalues of the highest occupied molecular orbitals show qualitative improvement.

更新日期：2016-04-29

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