论文标题
在线性化的增强planewave方法中，用于自洽场迭代的瑞士式预处理
Resta-like preconditioning for self-consistent field iterations in the linearized augmented planewave method
论文作者
论文摘要
自洽场周期中的收敛可能是密度功能理论计算的主要计算瓶颈。我们提出了一种类似Resta的预处理方法，用于线性化的增强PlaneWave（LAPW）方法中的全电力全电子计算，以平滑地收敛到自稳定性。我们在令人兴奋的代码中实现了该预处理，并将其应用于MOS $ _2 $板和富含P的缝隙（100）表面的两个半导体系统以及金属系统AU（111），其中包含足够大量的真空吸尘器。我们的计算表明，实施的方案可靠地执行，并且不管系统大小如何，都可以抑制远程电荷倾斜。尽管这种预处理对于半导体系统的适用性，但金属的收敛性仅略有下降，因此仍然值得信赖。此外，与预处理的混合算法相对于研究的半导体系统显示出比Kerker Preponditioner的改进。
Convergence in self-consistent-field cycles can be a major computational bottleneck of density-functional theory calculations. We propose a Resta-like preconditioning method for full-potential all-electron calculations in the linearized augmented planewave (LAPW) method to smoothly converge to self-consistency. We implemented this preconditioner in the exciting code and apply it to the two semiconducting systems of MoS$_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.
