Session

Minisymposium: MS4C - Composable Julia Software in Atomistic Materials Modeling
Session Chair
Event TypeMinisymposium
Domains
Chemistry and Materials
Computational Methods and Applied Mathematics
TimeTuesday, June 416:00 - 18:00 CEST
LocationHG E 1.1
DescriptionLarge-scale first-principles simulations play an ever-increasing role in the development of materials and occupy a noteworthy share of available supercomputing resources. In recent years, workflows in the field have become increasingly heterogeneous and couple a range of physical models to balance trade-offs between accuracy and computational cost. Similarly, data-driven approaches are well-established to replace the expensive parts of the modeling procedure, a prime example being machine-learned interatomic potentials for molecular dynamics. This induces necessary collaboration between experts in modeling the various physical scales as well as related disciplines in mathematics and computer science. In this minisymposium, we focus on the opportunities of the Julia programming language to foster such interdisciplinary collaborations in the context of atomistic simulations. Our speakers report recent successes where Julia's ability to seamlessly compose packages from different communities has helped to overcome disciplinary barriers and to bring novel ideas from differentiable programming, uncertainty quantification or mathematical analysis into the context of atomistic modelling. Their examples illustrate how Julia enables synergies by supporting --- in a single software stack --- research thrusts all the way from mathematical analysis to full-scale active learning loops for state-of-the-art materials simulations.