Speaker
Description
The integration of high–performance computing (HPC) with synchrotron light source facilities is reshaping the landscape of scientific discovery. Leveraging the capabilities of supercomputers for large–scale simulations and data–intensive analysis provides a powerful means to guide and complement experimental investigations. This presentation highlights the synergistic potential of combining synchrotron–based techniques with advanced computational resources to enable faster, more detailed, and accurate insights.
As a case study, we demonstrate the use of periodic density functional theory (DFT) calculations in conjunction with synchrotron diffraction experiments conducted on a beamline at the European Synchrotron Radiation Facility (ESRF). This integrated approach was employed to predict the structure and localization of bare Co(II) cationic sites within the ZSM–5 zeolite framework.[1]
By bridging experimental and computational methodologies, this workflow exemplifies a next–generation paradigm in materials characterization—accelerating discovery, enhancing beamline efficiency, and broadening access to complex, high–resolution analyses for the scientific community.
Reference
1. P. Rzepka, T. Huthwelker, J. Dedecek, E. Tabor, M. Bernauer, S. Sklenak, K. Mlekodaj and J. van Bokhoven, Science, 2025, 388, 423–428.
