Application Expert Areas

Computational Quantum Mechanics

In order to apply quantum mechanics to realistic problems in physics and chemistry, efficient computational tools must be used.
This includes solving large scale eigenvalue problems, using efficient methods for representing the wavefunction and to solve ODEs and PDEs. It is also important to use modern algorithms, relevant software and implementations on parallel computers.

Algorithm and Code Development

When moving code from a single processor machine to a parallel computer, both the code and the underlying algorithms must be adapted to the parallel environment. Finding and exploiting the inherent parallelism as well as choosing a suitable parallel programming model (MPI/OpenMP) becomes key issues for porting the code.

 Scientific Visualization

Visualization of data is often done when presenting results, but it may also be used as a general analysis tool throughout the whole research process. Scientific visualization is a comparably young research topic and a common definition has not yet crystalized.

Molecular Dynamics

Classical Molecular Dynamics. Efficient coding of Molecular Dynamics for parallel computers. Analytical potential development.

 Bioinformatics

By combining computer science, mathematics, statistics and information technology, bioinformaticians try to answer questions and problems that arise in modern biology. Bioinformatics tools and software are used for the end analysis, as well as a guide for further experiments.

Theoretical Material Physics

Density functional theory (DFT) is used extensively to study the properties of real materials. Electronic, structural, magnetic, optical, elastic and several other properties can be calculated by DFT based electronic structure codes. The accuracy of the DFT based methods not only allows one to analyze experimental data with a good precision but also have the power of accurate prediction.