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.