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generation algorithm » genetic algorithm (Expand Search), selection algorithm (Expand Search), segmentation algorithm (Expand Search)
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generation algorithm » genetic algorithm (Expand Search), selection algorithm (Expand Search), segmentation algorithm (Expand Search)
code detection » score detection (Expand Search), case detection (Expand Search), wide detection (Expand Search)
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Efficient Algorithms for GPU Accelerated Evaluation of the DFT Exchange-Correlation Functional
Published 2025“…Kohn–Sham density functional theory (KS-DFT) has become a cornerstone for studying the electronic structure of molecules and materials. Improving algorithmic efficiency through hardware-aware implementations enables application to larger systems and more efficient generation of larger training data sets for machine-learning. …”