GPU-centric methods in a finite-element PAW DFT framework deliver up to 20x speedups on AMD GPUs and scale to 130,000-electron systems while targeting chemical accuracy.
Neuroevolution Potential: A Machine Learning Potential with High Accuracy and Low Cost.Journal of Chemical Physics2021,154, 234106
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Accelerating finite-element-based projector augmented-wave density functional theory calculations with scalable GPU-centric computational methods
GPU-centric methods in a finite-element PAW DFT framework deliver up to 20x speedups on AMD GPUs and scale to 130,000-electron systems while targeting chemical accuracy.