Naila Zanetha from the Department of Geophysics at Universitas Padjadjaran in Indonesia won first prize in the “Leibniz Fast Calculation Competition (LFCC).”
The international LFCC competition, organized by Collaborative Research Center 1368 and coordinated by Prof. Nina Merkert (C05) and Prof. Iryna Mozgova (INF), focused on accelerating diffusion calculations in molecular dynamics (MD) simulations.
The goal was to develop innovative and efficient methods for simulating the diffusion of copper and aluminum under oxygen-free conditions using advanced MD techniques. To accelerate the calculations, Naila Zanetha’s work employed a sophisticated optimization method that combines machine learning and mathematical optimization. Also particularly noteworthy was the combination of a text-based user interface, Docker containerization, Python orchestration, and integrated post-processing in a reproducible workflow.
As the award winner, Ms. Zanetha will spend three months conducting research as a visiting scholar in the CRC. We look forward to collaborating with Ms. Zanetha and would like to thank all participants in the LFCC competition!
