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Accelerating finite-element-based projector augmented-wave DFT calculations with scalable GPU-centric computational methods
Accurate large-scale Kohn-Sham density functional theory (DFT) calculations are essential for modeling complex material systems, including interfaces, defects, nanoclusters, and twisted two-dimensional heterostructures. Achieving chemical accuracy at scales of $10^4$-$10^5$ electrons with practical
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