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Quantum-based Molecular Dynamics using Deep Neural Networks and AI Hardware

Anders M. N. Niklasson

Published Feb 19, 2024• 0 citations
OpenAlex

Abstract

Constrained non-linear optimization High precision needed for tight convergence needed!Non-linear eigenvalue equation Not well suited for AI hardware Accurate conservative forces needed LA-UR-22-24840How can we use AI hardware such as tensor cores to solve the electronic structure problem?

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