Electronic structure optimization in plane-wave-based density functional calculations by direct inversion in the iterative subspace
Computational Materials Science, 2(2):244–248.
Hutter, J, Luthi, HP, and Parrinello, M (1994)
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.