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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Shrinking Self-Interaction Errors with the Fermi-Lowdin Orbital Self-Interaction-Corrected Density Functional Approximation
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Shrinking Self-Interaction Errors with the Fermi-Lowdin Orbital Self-Interaction-Corrected Density Functional Approximation

机译：用Fermi-Lowdin轨道自交互校正密度函数缩小的自交换误差缩小

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摘要

The self-interaction error (SIE) is one of the major drawbacks of practical exchange-correlation functionals for Kohn-Sham density functional theory. Despite this, the use of methods that explicitly remove SIE from approximate density functionals is scarce in the literature due to their relatively high computational cost and lack of consistent improvement over standard modern functionals. In this article we assess the performance of a novel approach recently proposed by Pederson, Ruzsinszky, and Perdew [J. Chem. Phys. 2014, 140, 121103] for performing self-interaction free calculations in density functional theory based on Fermi orbitals. To this end, we employ test sets consisting of reaction energies that are considered particularly sensitive to SIE. We found that the parameter-free Fermi-Lowdin orbital self-interaction correction method combined with the standard local spin density approximation (LSDA) and Perdew-Burke-Ernzerhof (PBE) functionals gives a much better estimate of reaction energies compared to their parent LSDA and PBE functionals for most of the reactions in these two sets. They also perform on par with the global PBE0 and range-separated LC-omega PBE hybrids, which partially eliminate the SIE by including Hartree-Fock exchange. This shows the potential of the Fermi-Lowdin orbital self-interaction correction (FLOSIC) method for practical density functional calculations without SIE.
机译：自交互错误（SIE）是Kohn-Maf密度功能理论的实用交换相关功能的主要缺点之一。尽管如此，由于其相对高的计算成本和对标准现代功能的缺乏一致性改进，文献中明确地消除了近似密度函数的方法的使用是稀缺的。在本文中，我们评估了最近由Pederson，Ruzsinszky和Perdew提出的新型方法的表现[J.化学。物理。基于Fermi轨道的密度泛函理论进行自我相互作用计算。为此，我们采用由对筛子特别敏感的反应能量组成的测试集。我们发现，与父母LSDA相比，无参数Fermi-Lowdin轨道自交换校正校正方法与标准局部旋转密度近似（LSDA）和PERDEW-Burke-Ernzerhof（PBE）功能提供了更好地估计反应能量的估计和Pbe功能在这两套中大部分反应。它们还与全局PBE0和分离的LC-OMEGA PBE混合动力车相提并论，其中部分消除了包括Hartree-Fock交换的筛子。这表明Fermi-Lowdin轨道自相互作用校正（Flosic）方法的潜力用于实际密度函数计算而没有筛子。

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