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Kerker preconditioner, based on the dielectric function of homogeneouselectron gas, is designed to accelerate the self-consistent field (SCF)iteration in the density functional theory (DFT) calculations. However,question still remains regarding its applicability to the inhomogeneoussystems. In this paper, we develop a modified Kerker preconditioning schemewhich captures the long-range screening behavior of inhomogeneous systems thusimprove the SCF convergence. The effectiveness and efficiency is shown by thetests on long-z slabs of metals, insulators and metal-insulator contacts. Forsituations without a priori knowledge of the system, we design the a posterioriindicator to monitor if the preconditioner has suppressed charge sloshingduring the iterations. Based on the a posteriori indicator, we demonstrate twoschemes of the self-adaptive configuration for the SCF iteration.

Applicability of Kerker preconditioning scheme to the self-consistent density functional theory calculations of inhomogeneous systems