Technological progress increasingly depends on the discovery and application of novel materials. WIEN2k is a sophisticated software package for
calculating materials properties.
In the joint FWF-project (SFB 011) -
"AURORA" (Advanced Models, Applications and Software Systems for High Performance
Computing) and in the BMWF project "Austrian Grid" we participate with the projects:
Technological progress increasingly depends on the discovery and application of novel materials. WIEN2k is a sophisticated software package for
calculating materials properties.
We have developed this software package WIEN (present version WIEN2k) based on the Linearized Augmented Plane Wave (LAPW) method that allows to calculate the electronic and magnetic properties of solids on a quantum mechanical basis (within density functional theory). WIEN2k is used worldwide by more than 800 groups in academia (and about 25 industries) to solve various material science problems, e.g. catalysis, high temperature superconductors or magnetic recording. This makes WIEN2k a powerful tool for accelerating the search for new high performance materials.
This WIEN2k program consists of many parts some of which are rather CPU intensive, e.g. the solution of a general eigenvalue problem (matrix size a few thousand). This part represents the most computer intensive section and thus can be parallelized (using MPI). New algorithms were developed in close collaboration with project 5. A significant speed-up of the code has greatly increased the range of materials that can be studied.