Electronic structure optimization in plane-wave-based density functional calculations by direct inversion in the iterative subspace

Abstract

We adopted the method of direct inversion in the iterative subspace (DIIS) to plane-wave-based electronic structure calculations. We show that with simple modifications based on the idea of preconditioning, the DIIS method is very efficient and robust. A discussion of the merits of the new method relative to other approaches is also given. © 1994.