Predicting Band Gaps with Hybrid Density Functionals
Predicting Band Gaps with Hybrid Density Functionals
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DOI：
10.1021/acs.jpclett.6b01807
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发表时间：
2016-10-20
影响因子：
5.7
通讯作者：
Scuseria, Gustavo E.
中科院分区：
文献类型：
--
作者：
Garza, Alejandro J.;Scuseria, Gustavo E.
我们比较了四种流行的混合密度泛函（B3 LYP，B3 PW 91，HSE和PBE 0）的能力，用于预测半导体和绝缘体的带隙在一个大的基准集使用一致的方法。我们观察到它们的整体性能没有显著的统计差异，尽管筛选的混合HSE对于典型的半导体更准确。HSE可以通过在其短程中包括更大部分的Hartree-Fock交换来提高其对大带隙材料的准确性，而不影响半导体材料的准确性。考虑到筛选的混合动力车在计算上比它们的全球同行便宜得多，我们得出结论，它们是带隙黑箱预测的更好选择。
We compare the ability of four popular hybrid density functionals (B3LYP, B3PW91, HSE, and PBE0) for predicting band gaps of semiconductors and insulators over a large benchmark set using a consistent methodology. We observe no significant statistical difference in their overall performance, although the screened hybrid HSE is more accurate for typical semiconductors. HSE can improve its accuracy for large band gap materials-without affecting that of semiconductors-by including a larger portion of Hartree-Fock exchange in its short-range. Given that screened hybrids are computationally much less expensive than their global counterparts, we conclude that they are a better option for the black box prediction of band gaps.