Ultrasoft pseudopotentials with kinetic energy density support: Implementing the Tran-Blaha potential
Ultrasoft pseudopotentials with kinetic energy density support: Implementing the Tran-Blaha potential
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DOI：
10.1103/physrevb.99.235103
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发表时间：
2019-01
影响因子：
3.7
通讯作者：
A. P. Bart'ok;J. Yates
中科院分区：
文献类型：
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作者：
A. P. Bart'ok;J. Yates
我们通过添加动能密度项来扩展范德比尔特超软赝势方案，以便在密度泛函理论的平面波赝势实现中使用元 GGA 交换势，例如 Becke-Johnson 或 Tran-Blaha 势。在castep密度函数包中实现了动能增强和非线性核心校正项后，我们通过将孤立原子和半导体晶体的计算电子结构与全电子基准计算进行比较来评估我们方法的有效性。根据我们的结果，我们为平面波赝势码中 Tran-Blaha 交换的实际应用提供了建议。
We extend the Vanderbilt ultrasoft pseudopotential scheme by adding kinetic energy density terms, in order to use meta-GGA exchange potentials, such as the Becke-Johnson or Tran-Blaha potentials, in the plane-wave–pseudopotential implementation of density functional theory. Having implemented kinetic energy augmentation and nonlinear core correction terms in the castep density functional package, we evaluate the validity of our approach by comparing the calculated electronic structure of isolated atoms and semiconductor crystals to all-electron benchmark calculations. Based on our results, we provide recommendations for the practical use of the Tran-Blaha exchange in plane-wave–pseudopotential codes.