论文标题
在自洽的线性增强planewave计算中强大的混合
Robust mixing in self-consistent linearized augmented planewave calculations
论文作者
论文摘要
我们在线性化的增强PlaneWave（LAPW）方法中设计了一种用于全电力（FP）全电子计算的混合算法。 PULAY在迭代子空间中的直接反转与Kerker预处理相辅相成，并进一步改进，以实现平滑的收敛性，避免了交换相关电位中的电荷倾斜度和噪声。由于Kerker Preponditioner最初是为PlaneWave设计的，因此我们将其调整为FP-LAPW方法，并在令人兴奋的代码中实现。在$ 2 \ times 2 $ au（111）表面上的申请表面空缺，PD（111）表面的表面表明，这种方法和我们的实现可在密度和潜在混合下可靠地起作用。
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 $2\times 2$ 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.
