Center for Computational Sciences and Simulation (CCSS)

New Members

The “High Performance Computing” group of Prof. Jens Krüger works on the classical questions concerning this field of research but also on scientific visualization and computer graphics. The focus is on methods of in-situ visualization of large data sets directly at their source, e. g. in the mainframe computer. In-situ visualization addresses one of the most pressing problems of computer architectures and algorithms today, namely that increasing computing capacity is permitting ever greater and more finely resolved domains, but the resulting quantities of data are no longer transportable. Even now, it takes several days to read and transfer the entire storage content of a supercomputer, and the problem is set to become more acute in the future. Solutions so far have attempted to address the problem by reducing data directly on the high performance computer. In many cases, however, these solutions are limited by the amount of information lost. By contrast, in-situ systems have stopped attempting to move the data, instead visualizing it directly and displaying it “remotely” to the user. This approach has recently been used in the MERCUR project “Virtual, interactive numerical wind-tunnel” (VINKanal) by the research groups of Kempf, Krüger, and Turek (TU Dortmund) to successfully visualize the results of a fast GPU (graphics-processor)-based flow simulation interactively and without further data transfer. 

The “Computational Materials Physics” research group led by Prof. Rossitza Pentcheva is interested in the theoretical physics and quantum-mechanical modelling of the properties of nanoscale materials. The group employs density functional theory in its work, for which it requires use of the supercomputers at the UDE and the Leibniz Supercomputing Centre (Munich). Examples here include two projects (within DFG SFB/TR80) on boundary-layer-induced phenomena and novel functionalities of oxide heterostructures and surfaces. This involves describing the occurrence of two-dimensional electron gases and magnetism on polar boundary layers, as well as electronic phase transitions. A new research direction is concerned with the occurrence of topologically non-trivial phases in oxide heterostructures with characteristic structural patterns such as honeycomb lattices. The materials examined are relevant to future applications in electronics, spintronics or energy conversion. These ongoing projects are conducted in close collaboration with experimental groups at the UDE and externally, and they rely on the use of the high performance computer.