Thomas-Fermi charge mixing for obtaining self-consistency in density functional calculations

Abstract

We present a method for charge mixing in self-consistent density functional calculations which uses the Thomas-Fermi-von Weizs\"acker equation to solve implicitly for the charge density response function to the potential. This approach has significant improvements over existing methods, particularly for inhomogeneous systems with large unit cells which commonly suffer from poor convergence due to charge sloshing.