We present recent developments of graph-based electronic structure theory for distributed quantum-mechanical Born-Oppenheimer molecular dynamics simulations including tens-of-thousands of atoms, and how low-precision AI-hardware such as Tensor cores can be used to calculate the electronic structure with mixed-precision algorithms, while still providing accurate forces for a robust long-term energy stability.
Back to Workshop I: Increasing the Length, Time, and Accuracy of Materials Modeling Using Exascale Computing
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