We devise a mixing algorithm for full-potential (FP) all-electron calculations in the linearized augmented planewave (LAPW) method. Pulay’s direct inversion in the iterative subspace is complemented with the Kerker preconditioner and further improvements to achieve smooth convergence, avoiding charge sloshing and noise in the exchange–correlation potential. As the Kerker preconditioner was originally designed for the planewave basis, we have adapted it to the FP-LAPW method and implemented in the exciting code. Applications to the 2 × 2 Au(111) surface with a vacancy and to the Pd(111) surface demonstrate that this approach and our implementation work reliably with both density and potential mixing.

中文翻译：

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自洽线性化增强平面波计算中的鲁棒混合

我们设计了一种混合算法，用于线性增强平面波（LAPW）方法中的全电势（FP）全电子计算。Pulay在迭代子空间中的直接反演与Kerker预处理器相辅相成，并进行了进一步改进，以实现平滑收敛，避免了交换相关电位中的电荷晃动和噪声。由于Kerker预处理器最初是为平面波设计的，因此我们已将其调整为FP-LAPW方法，并以令人兴奋的代码实现。在具有空位的2×2 Au（111）表面和Pd（111）表面上的应用表明，这种方法和我们的实现在密度和电位混合下均能可靠地工作。