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Efficient Algorithms for GPU Accelerated Evaluation of the DFT Exchange-Correlation Functional
Published 2025“…Two approaches, both leveraging batched dense linear algebra, are found to outperform the others across a suite of molecular benchmarks. We show that batched formation of the XC matrix from the density matrix yields the best performance for large (>O(103) basis functions), sparse systems such as glycine chains and water clusters. …”
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ANOVA tests for Benchmark functions.
Published 2025“…Engineering application results show that the improved CTCMKT algorithm can solve practical application problems.…”
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The Wilcoxon results for Benchmark functions.
Published 2025“…Engineering application results show that the improved CTCMKT algorithm can solve practical application problems.…”
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Convergence graphs of Benchmark functions.
Published 2025“…Engineering application results show that the improved CTCMKT algorithm can solve practical application problems.…”
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Simulation settings of rMAPPO algorithm.
Published 2025“…The algorithm employs recurrent neural networks to capture and process historical information. …”
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3D visualization of the Rastrigin function from the CEC 2019 benchmark test functions.
Published 2025Subjects: -
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