Interdisciplinary Numerical Modelling Studies

Numerical modelling is a cornerstone of modern science, enabling researchers to explore, predict, and understand complex systems across disciplines from the quantum scale of molecular interactions to the vast dynamics of Earth’s climate and geophysical processes. This focus group brings together experts from physics, chemistry, geosciences, biology, and mathematics to collaboratively develop, refine, and apply state-of-the-art numerical methods. 

Our interdisciplinary approach addresses a wide range of scientific challenges, from nanoparticle chemistry and biochemical processes to tectonic motion and atmospheric circulation. We are particularly interested in integrating deterministic modelling techniques with data-driven approaches such as machine learning, as well as incorporating tools for uncertainty quantification to assess model robustness. 

By promoting dialogue and collaboration across disciplines, we aim to accelerate innovation in computational science and enhance the predictive power of numerical simulations. Our work contributes to a deeper understanding of natural phenomena and supports the development of sustainable solutions for societal challenges.

Research Scope

  • Molecular and quantum simulations: ab-initio methods, molecular dynamics

  • Atmospheric and environmental modelling: transport processes, weather prediction, air quality

  • Geophysical simulations: reverse time migration, tectonic modelling

  • Computational chemistry & kinetics: reaction networks, catalysis, nanoparticle behavior

  • Mathematical foundations: PDEs, machine learning, uncertainty quantification, GPU computing

Focus Group Leaders

Image of Prof. Dr. Boris Kaus

Prof. Dr. Boris Kaus

Professor of Geosciences, Johannes Gutenberg University Mainz
Image of Dr. Thomas Berkemeier

Dr. Thomas Berkemeier

Group Leader at Max Planck Institute for Chemistry
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