论文标题
从Wannier-Fermi-Löwdin自我交互校正周期系统的改善带隙和结构属性
Improved Band Gaps and Structural Properties from Wannier-Fermi-Löwdin Self-Interaction Corrections for Periodic Systems
论文作者
论文摘要
周期系统中频带隙和结构特性的准确预测仍然是电子结构理论的核心目标之一。但是，从流行的交换相关功能（例如LDA和PBE）获得的带隙被严重低估，部分原因是这些功能固有的虚假自我交互误差（SIE）。在这项工作中，我们提出了一个新的公式和实现Wannier功能衍生的Fermi-Löwdin（WFL）轨道，用于校正周期系统中的SIE。由于我们的方法利用了相对于Wannier电荷中心的自我交互能量的差异最小化，因此它在计算上比HSE混合功能和其他自我交互校正更有效，需要大量的转换矩阵元素。对几种原型分子固体，半导体和宽带盖材料的计算表明，与半遗传功能相比，我们的WFL自我相互作用校正方法可提供更好的带隙和散装模量，这主要是由于自相互作用误差的部分去除。
The accurate prediction of band gaps and structural properties in periodic systems continues to be one of the central goals of electronic structure theory. However, band gaps obtained from popular exchange-correlation functionals (such as LDA and PBE) are severely underestimated partly due to the spurious self-interaction error (SIE) inherent to these functionals. In this work, we present a new formulation and implementation of Wannier function-derived Fermi-Löwdin (WFL) orbitals for correcting the SIE in periodic systems. Since our approach utilizes a variational minimization of the self-interaction energy with respect to the Wannier charge centers, it is computationally more efficient than the HSE hybrid functional and other self-interaction corrections that require a large number of transformation matrix elements. Calculations on several (17 in total) prototypical molecular solids, semiconductors, and wide-bandgap materials show that our WFL self-interaction correction approach gives better band gaps and bulk moduli compared to semilocal functionals, largely due to the partial removal of self-interaction errors.
