Large scale calculations of materials properties through grid applications
Leon Petit, Rik Tyer, Axel Svane, Dzidka Szotek, Walter Temmerman.
The self-interaction corrected local spin density (SIC-LSD) approximation is used to predict the ground state valency configuration of the rare earth pnictides and chalcogenides. For a given compound, the ground state is determined by minimizing the SIC-LSD total energy functional with respect to different localized/delocalized f-electron configurations, as well as with respect to the lattice parameter. This minimization process requires some 40 self-consistent runs per system, so with 140 compounds being investigated, a total of 5000-6000 discrete calculations were required. These calculations have been run using the NW-GRID (UK’s North-West facility). New software tools have been developed to automate the preparation of the input files, their submission and the resulting data management and analysis. We show that this kind of high throughput computing enables a systematic study of the ground state properties of entire classes of materials, with resulting new insight into their physical properties and considerable predictive potential for applied materials science.