Parallel computing (SFB project: Aurora)
Grid computing (Austrian Grid project)
General
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:
- Parallelization of program package WIEN2k used for quantum mechanical calculations of solids.
- Grid computing with the program package WIEN2k.
Quantum mechanical calculations of solids with WIEN2k
 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.
Participitating Members
Computers
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