论文标题

周期系统的局部轨道缩放校正

Localized orbital scaling correction for periodic systems

论文作者

Mahler, Aaron, Williams, Jacob Z., Su, Neil Qiang, Yang, Weitao

论文摘要

密度功能理论以可接受的计算成本提供了准确的结构预测,但是通常使用的近似值遭受了离域误差。这会导致对数量的预测,例如有限和散装系统的能带隙,能级对齐和界面的电子分布。开发了局部轨道缩放校正(LOSC),以使用在空间和能量中定位的轨道来纠正定位误差。这些局部轨道涵盖了被占用的空间和空间空间,并且可以具有分数职业,以纠正总能量和一电子能量特征值。我们将LOSC方法扩展到周期系统,其中所采用的局部轨道是双重局部的Wannier功能。鉴于大体环境对局部轨道静电相互作用的影响,我们将LOSC能量校正修改为包括筛选的库仑内核。对于半导体和大隙绝缘子的测试集,我们表明筛选的LOSC(SLOSC)方法与母体密度函数近似相比,筛选的LOSC(SLOSC)方法始终改善带隙。

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 (sLOSC) method consistently improves the band gap compared to the parent density functional approximation.

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