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SUMMARY:CM Seminar: Foundational Graph Atomic Cluster Expansion for Atomistic Thermodynamic and Kinetic Simulation\, Ralf Drautz\, Ruhr-Universität Bochum
DESCRIPTION:Speaker: Ralf Drautz\, Ruhr-Universität Bochum \nTime: 10:00-11:00am \nLocation: BRIM 311 \nTitle: Foundational Graph Atomic Cluster Expansion for Atomistic Thermodynamic and Kinetic Simulation \nAbstract: The atomic-scale simulation of technological materials requires a departure from task-specific approximations toward universal foundations capable of generalizing across diverse chemistries. While first-principles methods offer the necessary accuracy\, they lack the scalability required for foundational coverage. This presentation introduces the Graph Atomic Cluster Expansion (GRACE)\, a framework designed to bridge this gap by providing a mathematically complete and computationally efficient description of atomic interactions. \nGRACE unifies equivariant message-passing with high-body-order polynomials\, enabling the development of foundational parameterizations that span the periodic table. I will demonstrate that GRACE facilitates robust thermodynamic and kinetic simulations for a wide range of materials\, including materials with complex\, multi-component compositions. Specific applications will be presented\, including the computation of phase diagrams and the prediction of diffusion kinetics in complex solids. Finally\, I will address the incorporation of magnetism and charge transfer and discuss the systematic generation of comprehensive training datasets for creating transferable and accurate foundational parameterizations.
URL:https://qmi.ubc.ca/event/cm-seminar-foundational-graph-atomic-cluster-expansion-for-atomistic-thermodynamic-and-kinetic-simulation-ralf-drautz-ruhr-universitat-bochum/
LOCATION:BRIM 311\, 2355 East Mall\, Vancouver\, British Columbia\, V6T 1Z4\, Canada
CATEGORIES:CM Seminar
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