Regensburg 2022 – wissenschaftliches Programm

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SYES: Frontiers of Electronic-Structure Theory: Focus on Artificial Intelligence Applied to Real Materials

SYES 1: Frontiers of Electronic-Structure Theory: Focus on Artificial Intelligence Applied to Real Materials

SYES 1.1: Hauptvortrag

Donnerstag, 8. September 2022, 15:00–15:30, H1

Machine-learning-driven advances in modelling inorganic materials — •Volker L. Deringer — University of Oxford, Oxford, UK

Understanding the links between structures and properties of materials is an important research challenge. Computer simulations based on quantum-mechanical methods give access to small-scale models, but quickly reach their limits when structurally complex systems are to be studied. Here, I will showcase recent advances in modelling inorganic functional materials that have been enabled by machine learning (ML) based interatomic potentials. Specifically, I will demonstrate the power of ML-driven simulations in exploring the structures of amorphous elemental systems, at ambient and high pressure, and I will discuss future perspectives for modelling compositionally more complex materials.