Extension of the basis set of linearized augmented plane wave (LAPW) method by using supplemented tight binding basis functions,The Journal of Chemical Physics

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Extension of the basis set of linearized augmented plane wave (LAPW) method by using supplemented tight binding basis functions
The Journal of Chemical Physics ( IF 3.1 ) Pub Date : 2016-07-05 13:54:54 , DOI: 10.1063/1.4954962
A. V. Nikolaev _{1,

2} , D. Lamoen ₃ , B. Partoens ₄

Affiliation

In order to increase the accuracy of the linearized augmented plane wave (LAPW) method, we present a new approach where the plane wave basis function is augmented by two different atomic radial components constructed at two different linearization energies corresponding to two different electron bands (or energy windows). We demonstrate that this case can be reduced to the standard treatment within the LAPW paradigm where the usual basis set is enriched by the basis functions of the tight binding type, which go to zero with zero derivative at the sphere boundary. We show that the task is closely related with the problem of extended core states which is currently solved by applying the LAPW method with local orbitals (LAPW+LO). In comparison with LAPW+LO, the number of supplemented basis functions in our approach is doubled, which opens up a new channel for the extension of the LAPW and LAPW+LO basis sets. The appearance of new supplemented basis functions absent in the LAPW+LO treatment is closely related with the existence of the u̇l-component in the canonical LAPW method. We discuss properties of additional tight binding basis functions and apply the extended basis set for computation of electron energy bands of lanthanum (face and body centered structures) and hexagonal close packed lattice of cadmium. We demonstrate that the new treatment gives lower total energies in comparison with both canonical LAPW and LAPW+LO, with the energy difference more pronounced for intermediate and poor LAPW basis sets.

中文翻译：

通过使用补充的紧密绑定基础函数扩展线性化增强平面波（LAPW）方法的基础集

为了提高线性化增强平面波（LAPW）方法的准确性，我们提出了一种新方法，其中通过在对应于两个不同电子带的两个不同线性化能量下构造的两个不同原子径向分量来增强平面波基函数能量窗口）。我们证明，这种情况可以简化为LAPW范式中的标准处理，其中通常的基集由紧密绑定类型的基函数充实，该函数在球边界处为零且导数为零。我们表明，该任务与核心状态扩展问题密切相关，该问题目前已通过将LAPW方法与局部轨道（LAPW + LO）结合使用来解决。与LAPW + LO相比，我们方法中补充基函数的数量增加了一倍，这为LAPW和LAPW + LO基础集的扩展打开了新的渠道。LAPW + LO处理中缺少新的补充基函数的出现与规范LAPW方法中u̇l组件的存在密切相关。我们讨论了附加紧密结合基函数的性质，并将扩展的基集应用于计算镧（面和体心结构）和镉的六方密堆积晶格的电子能带。我们证明，与经典的LAPW和LAPW + LO相比，新的处理方法具有更低的总能量，中间和较差的LAPW基础集的能量差异更为明显。LAPW + LO处理中缺少新的补充基函数的出现与规范LAPW方法中u̇l组件的存在密切相关。我们讨论了附加紧密结合基函数的性质，并将扩展的基集应用于计算镧（面和体心结构）和镉的六方密堆积晶格的电子能带。我们证明，与经典的LAPW和LAPW + LO相比，新的处理方法具有更低的总能量，中间和较差的LAPW基础集的能量差异更为明显。LAPW + LO处理中缺少新的补充基函数的出现与规范LAPW方法中u̇l组件的存在密切相关。我们讨论了附加紧密结合基函数的性质，并将扩展的基集应用于计算镧（面和体心结构）和镉的六方密堆积晶格的电子能带。我们证明，与经典的LAPW和LAPW + LO相比，新的处理方法具有更低的总能量，中间和较差的LAPW基础集的能量差异更为明显。我们讨论了附加紧密结合基函数的性质，并将扩展的基集应用于计算镧（面和体心结构）和镉的六方密堆积晶格的电子能带。我们证明，与经典的LAPW和LAPW + LO相比，新的处理方法具有更低的总能量，中间和较差的LAPW基础集的能量差异更为明显。我们讨论了附加紧密结合基函数的性质，并将扩展的基集应用于计算镧（面和体心结构）和镉的六方密堆积晶格的电子能带。我们证明，与经典的LAPW和LAPW + LO相比，新的处理方法具有更低的总能量，中间和较差的LAPW基础集的能量差异更为明显。

更新日期：2016-07-06

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