用平面波基组的混合泛函计算：奇异性修正对总能量、能量本征值和缺陷能级的影响
Hybrid-functional calculations with plane-wave basis sets: The effect of the singularity correction on total energies, energy eigenvalues, and defect energy levels
摘要：
当通过平面波基组描述时，在混合泛函中包含精确的非局部交换会产生奇异性，这会减慢倒数空间中采样$k$点的密度的收敛。在这项工作中，我们调查到什么程度的治疗的奇异性，通过使用一个辅助功能是有效的$k$ -点采样有限的密度，在半局部密度泛函进行类似的计算相比。我们的分析适用于例如计算中，布里渊区采样的唯一$Γ$点，经常发生在表面，界面和缺陷的研究或分子动力学模拟。
英文摘要：
When described through a plane-wave basis set, the inclusion of exact nonlocal exchange in hybrid functionals gives rise to a singularity, which slows down the convergence with the density of sampled $k$ points in reciprocal space. In this work, we investigate to what extent the treatment of the singularity through the use of an auxiliary function is effective for $k$-point samplings of limited density, in comparison to analogous calculations performed with semilocal density functionals. Our analysis applies for instance to calculations in which the Brillouin zone is sampled at the sole $Γ$-point, as often occurs in the study of surfaces, interfaces, and defects or in molecular dynamics simulations.
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