This is a past event.

Abstract:

Successful termination of the first exascale application (Custom Correlation Coefficient Method, June 2018) on today’s fastest supercomputer “SUMMIT” (DOE, ORNL) has left no doubt about the central scientific mission of current premium HPC efforts in the US (see for example the exascale computing project, ECP).  In fact, without a clear focus on addressing some of the world’s most challenging problems like for example alternative energy, climate change, material science, cosmology, drug discovery, cancer or precision medicine, such huge investments in supercomputers and corresponding infrastructure would appear to be too expensive to warrant public funding.

Several examples of HPC-based insight into physical and chemical processes of elementary nature shall be discussed in this seminar.  Topics include organic photovoltaics and its morphological foundation affecting photo-excitation, charge transfer and charge separation, anomalous diffusion in physiological micelles, cholesterol absorption and the role of green tea in its modulation, and the fundamental limitation of large scale scientific applications caused by parallel overhead on present-day HPC systems.

Bio:

Siegfried Hoefinger received a M.S. in Biochemistry and a Ph.D. in Theoretical Chemistry from the University of Vienna, Austria.  He was a postdoctoral research fellow at several academic/industrial sites including IGBMC Strasbourg, the University of Bologna, Novartis Institutes for BioMedical Research (Vienna), FZ Juelich and MTU before joining the VSC-Team at the Vienna University of Technology in 2014.  His research interests include computational biophysics, HPC, quantum chemistry, continuum electrostatics and large scale simulations of molecular matter.