Showing papers by "José M. Soler published in 1989"
TL;DR: In this article, a simple and explicit method for the computation of atomic forces in ab initio total energy calculations using a basis of augmented plane waves (APW) and the local density approximation for exchange and correlation is presented.
Abstract: We present a simple and explicit method for the computation of atomic forces in ab initio total-energy calculations using a basis of augmented plane waves (APW) and the local-density approximation for exchange and correlation. The force on an atom is given by integrals over its muffin-tin sphere only, which can be obtained easily in existing implementations of the linear APW method, for example. The extra computational cost of calculating the forces on all the atoms is negligible compared with that of performing one single self-consistency iteration step.
99 citations
TL;DR: In this article, the authors show that the distance of the image plane to the first atomic layer depends only weakly on the crystallographic orientation of the surface and that this weak dependence explains why the image states present a relative low dependence on surface orientation.
Abstract: We present fully self-consistent calculations on the image-plane position of metal surfaces, including pseudopotentials averaged over the directions parallel to the surface. Our results show that the distance of the image plane to the first atomic layer depends only weakly on the crystallographic orientation of the surface. We think that this weak dependence explains why the energies of the image states present a relative low dependence on surface orientation.
9 citations