Preconditioning Magnetic Systems in Kohn-Sham Density Functional Theory
Abstract
The convergence of the self-consistent field iterations in Kohn-Sham density functional theory can be significantly hindered by the presence of small eigenvalues in the dielectric matrix, which are often associated with electronic phase transitions in magnetic systems. In this work, we study this type of convergence issues and propose a new preconditioning scheme to mitigate them. Our preconditioning scheme is inspired by the Stoner model and based on a non-interacting susceptibility that neglects orbital variations. We demonstrate the effectiveness of our approach on a range of ferromagnetic systems, showing that it can significantly reduce the number of iterations required to achieve convergence in the vicinity of magnetic phase transitions.
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BibTeX
@misc{barat2026preconditioning,
title = {{Preconditioning Magnetic Systems in Kohn-Sham Density Functional Theory}},
author = {Clémentine Barat and Antoine Levitt and Marc Torrent},
howpublished = {arXiv},
year = {2026},
month = oct,
doi = {10.48550/arxiv.2606.26693},
eprint = {2606.26693},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2606.26693},
}
RIS
TY - UNPB
TI - Preconditioning Magnetic Systems in Kohn-Sham Density Functional Theory
AU - Clémentine Barat
AU - Antoine Levitt
AU - Marc Torrent
PY - 2026
DA - 2026/10/12
PB - arXiv
DO - 10.48550/arxiv.2606.26693
UR - https://arxiv.org/abs/2606.26693
AB - The convergence of the self-consistent field iterations in Kohn-Sham density functional theory can be significantly hindered by the presence of small eigenvalues in the dielectric matrix, which are often associated with electronic phase transitions in magnetic systems. In this work, we study this type of convergence issues and propose a new preconditioning scheme to mitigate them. Our preconditioning scheme is inspired by the Stoner model and based on a non-interacting susceptibility that neglects orbital variations. We demonstrate the effectiveness of our approach on a range of ferromagnetic systems, showing that it can significantly reduce the number of iterations required to achieve convergence in the vicinity of magnetic phase transitions.
ER -