线性化增广平面波方法中自洽场迭代的类Resta预处理
Resta-like preconditioning for self-consistent field iterations in the linearized augmented planewave method
摘要：
自洽场循环中的收敛是密度泛函理论计算的主要计算瓶颈。在线性缀加平面波（LAPW）方法中，我们提出了一种类似于Resta的预处理方法，用于全势全电子计算，以平滑地收敛到自洽。我们在激发代码中实现了这个预处理器，并将其应用于两个半导体系统的MoS $_2$板和富P的GaP（100）表面以及金属系统Au（111），包含足够大的真空量。我们的计算表明，所实施的计划执行可靠，以及更有效地，无论系统的大小，抑制远程充电晃动。虽然这种预处理对于半导体系统的适用性更高，但对于金属的收敛性仅略微降低，因此仍然值得信赖。此外，混合算法与预条件显示了一个改进的Kerker预条件的研究半导体系统。
英文摘要：
Convergence in self-consistent-field cycles can be a major computational bottleneck of density-functional theory calculations. We propose a Resta-like preconditioning method for full-potential all-electron calculations in the linearized augmented planewave (LAPW) method to smoothly converge to self-consistency. We implemented this preconditioner in the exciting code and apply it to the two semiconducting systems of MoS$_2$ slabs and P-rich GaP(100) surfaces as well as the metallic system Au(111), containing a sufficiently large amount of vacuum. Our calculations demonstrate that the implemented scheme performs reliably as well as more efficiently regardless of system size, suppressing long-range charge sloshing. While the suitability of this preconditioning higher for semiconducting systems, the convergence for metals is only slightly decreased and thus still trustworthy to apply. Furthermore, a mixing algorithm with the preconditioner shows an improvement over that with the Kerker preconditioner for the investigated semiconducting systems.
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