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    Efficient Algorithms for GPU Accelerated Evaluation of the DFT Exchange-Correlation Functional by Ryan Stocks (16867476)

    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. …”