Resta-like preconditioning for self-consistent field iterations in the linearized augmented planewave method
Abstract
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 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.
Keywords
Cite
@article{arxiv.2205.11209,
title = {Resta-like preconditioning for self-consistent field iterations in the linearized augmented planewave method},
author = {Jongmin Kim and Matthias M. May},
journal= {arXiv preprint arXiv:2205.11209},
year = {2023}
}