Regensburg 2022 – scientific programme
Parts | Days | Selection | Search | Updates | Downloads | Help
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: Invited Talk
Thursday, September 8, 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.