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9th Leibniz MMS Days
March 2 - 4, 2026
Frankfurt (Oder)

Focus topic
Computational Material Science

Computational material science covers both the discovery of new materials with tailored properties and the control of processes required for their production. The applied methods span from atomistic calculations to multi-physics continuum simulations. On both levels, machine learning and artificial intelligence have been introduced and further developed to accelerate the search for appropriate materials as well as to enhance the optimization of processes for material production.

A particular challenge arises in the modeling and simulation of opto-electronic devices, where optical, electronic, mechanical, and thermal mechanisms are inherently coupled in semiconductors. Efficiently capturing these strongly interacting effects demands advanced multi-physics frameworks and high-performance computational methods. Addressing these couplings is crucial for understanding device performance, predicting reliability, and enabling the design of next-generation technologies.

The session invites researchers across the broad spectrum of material science to present the variety of mathematical and numerical approaches applied in this context. We aim to highlight both the challenges of efficient computation and the development of modern concepts for data structures. This includes:

• mathematical modeling,
• computational methods,
• software,
• simulation.

The intended fields cover in particular solid-state physics, computational physics, physical chemistry, smart and functional materials, functional surfaces and thin films, nanostructures, quantum materials, and also photonics, device physics, opto-electronics, electro-chemistry, photochemical processes, and soft matter physics.