Screened exchange density functional applied to solids
Screened exchange density functional applied to solids
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DOI：
10.1103/physrevb.82.085208
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发表时间：
2010-08-27
影响因子：
3.7
通讯作者：
Robertson, John
中科院分区：
文献类型：
--
作者：
Clark, Stewart J.;Robertson, John
屏蔽交换（SX）的混合功能，它混合了一个屏蔽Hartree-Fock交换局域密度近似（LDA），被应用到固体。SX可以作为总能量最小化的变分泛函，它代表了一种有效的方法来提高能带计算的准确性。在这里，我们总结内的平面波，赝势形式主义的计算实现和比较结果相关的方法。交换相关能的这种表示改进了LDA中自相互作用的不正确处理。与LDA相比，SX还提高了宽范围半导体和绝缘体的计算带隙，平均相对误差为7.4%，而LDA或广义梯度近似的平均相对误差接近30%。
The screened exchange (SX) hybrid functional, which mixes a Thomas-Fermi screened Hartree-Fock exchange into the local-density approximation (LDA), is applied to solids. SX can be used as a variational functional in total-energy minimizations and it represents an efficient way to improve the accuracy of band calculations. Here we summarize the computational implementation within the plane-wave, pseudopotential formalism and compare results to related methods. This representation of the exchange-correlation energy improves the incorrect treatment of the self-interaction in the LDA. SX also improves the calculated band gap of a wide range of semiconductors and insulators compared to the LDA with a mean relative error of 7.4% compared to near 30% for LDA or generalized gradient approximation.