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Talk by Prof. Dr. Alexandre Tkatchenko (University of Luxembourg) on ‘Machine Learning Force Fields’

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Abstract: Machine Learning Force Fields (MLFF) should be accurate, efficient, and applicable to molecules, materials, and interfaces thereof. The first step toward ensuring broad applicability and reliability of MLFFs requires a robust conceptual understanding of how to map interacting electrons to interacting "atoms". Here I discuss two aspects: (1) how electronic interactions are mapped to atoms with a [...]