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Efficient Ab-Initio Molecular Dynamic Simulations by Offloading Fast Fourier Transformations to FPGAs
A large share of today's HPC workloads is used for Ab-Initio Molecular Dynamics (AIMD) simulations, where the interatomic forces are computed on-the-fly by means of accurate electronic structure calculations. They are computationally intensive and thus constitute an interesting application class for
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