Localized orbital scaling correction for periodic systems.
Localized orbital scaling correction for periodic systems.
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DOI：
10.1103/physrevb.106.035147
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发表时间：
2022-02
期刊：
影响因子：
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通讯作者：
Aaron Mahler;Jacob Z. Williams;N. Su;Weitao Yang
中科院分区：
文献类型：
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作者：
Aaron Mahler;Jacob Z. Williams;N. Su;Weitao Yang
密度泛函理论提供了准确的结构预测在可接受的计算成本，但常用的近似遭受离域误差，这导致不准确的预测数量，如能带隙的有限和散装系统，能级排列，和电子分布在接口。利用轨道在空间和能量上的局域化，发展了局域轨道标度修正（LOSC）方法来修正离域误差。这些定域轨道跨越被占据和未被占据的空间，并且可以具有分数占据，以便校正总能量和单电子能量本征值。我们将LOSC方法推广到周期系统，其中所采用的定域轨道是对偶定域Wannier函数。在光的局部轨道之间的静电相互作用的体环境的影响，我们修改的LOSC能量校正，包括屏蔽库仑核。对于一组测试的半导体和大间隙绝缘体，我们表明，屏蔽LOSC方法始终提高了带隙相比，父密度泛函近似。
Density functional theory offers accurate structure prediction at acceptable computational cost, but commonly used approximations suffer from delocalization error; this results in inaccurate predictions of quantities such as energy band gaps of finite and bulk systems, energy level alignments, and electron distributions at interfaces. The localized orbital scaling correction (LOSC) was developed to correct delocalization error by using orbitals localized in space and energy. These localized orbitals span both the occupied and unoccupied spaces and can have fractional occupations in order to correct both the total energy and the one-electron energy eigenvalues. We extend the LOSC method to periodic systems, in which the localized orbitals employed are dually localized Wannier functions. In light of the effect of the bulk environment on the electrostatic interaction between localized orbitals, we modify the LOSC energy correction to include a screened Coulomb kernel. For a test set of semiconductors and large-gap insulators, we show that the screened LOSC method consistently improves the band gap compared to the parent density functional approximation.