Accuracy of Localized Resolution of the Identity in Periodic Hybrid Functional Calculations with Numerical Atomic Orbitals,The Journal of Physical Chemistry Letters

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Accuracy of Localized Resolution of the Identity in Periodic Hybrid Functional Calculations with Numerical Atomic Orbitals
The Journal of Physical Chemistry Letters ( IF 4.8 ) Pub Date : 2020-03-30 , DOI: 10.1021/acs.jpclett.0c00481
Peize Lin ₁ , Xinguo Ren _{1,

2} , Lixin He ₁

Affiliation

We present an implementation of hybrid density functional approximations for periodic systems within a pseudopotential-based, numerical atomic orbital (NAO) framework. The two-electron Coulomb repulsion integrals (ERIs) are evaluated using the localized resolution-of-the-identity (LRI) approximation. The accuracy of the LRI approximation is benchmarked unambiguously against independent reference results obtained via a computational scheme whereby the ERIs are accurately evaluated by expanding the products of NAOs in terms of plane waves. An alternative strategy for constructing auxiliary basis sets is proposed, and its accuracy is assessed and compared to the previously used procedure. Finally, the reliability of our algorithm and implementation is benchmarked against other established implementations within different numerical frameworks in terms of the calculated band gap values of a set of semiconductors and insulators.

中文翻译：

具有数字原子轨道的周期混合函数计算中恒等式的局部分辨率精度

我们为基于伪势的数字原子轨道（NAO）框架内的周期系统提供混合密度泛函逼近的实现。两电子库仑斥力积分（ERI）使用本地化的恒等分辨率（LRI）近似值进行评估。相对于通过计算方案获得的独立参考结果，明确地对LRI近似值的基准进行了基准测试，从而通过扩展NAO的平面波来精确评估ERI。提出了构建辅助基础集的替代策略，并评估了其准确性并将其与先前使用的过程进行比较。最后，

更新日期：2020-04-24

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