A fast, stable method for density functional simulations of nanostructures

Abstract

The accurate simulation of nanostructures by density functional theory techniques is often hampered by numerical instabilities, which lead to poor convergence or even divergence. We discuss the physics behind these instabilities, and propose a fast, stable method for suppressing them. The performance of this method is demonstrated for a variety of simulation systems. © Published under licence by IOP Publishing Ltd 2011.