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Efficient Algorithms for GPU Accelerated Evaluation of the DFT Exchange-Correlation Functional
Published 2025“…In contrast, for smaller and denser systems such as diamond nanoparticles, especially if employing large basis sets, algorithms that use the underlying molecular orbital coefficients offer superior performance, despite their higher formal scaling. …”
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Construction of the PRG score index using integrated machine learning algorithms.
Published 2025Subjects: -
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Proportion of simulated data with improved likelihood from using multiple restarts (Algorithm 1).
Published 2025Subjects: -
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Python implementation of the Trajectory Adaptive Multilevel Sampling algorithm for rare events and improvements
Published 2021“…</div><div><br></div><div>The `TAMS` folder contains the necessary files to run the TAMS algorithm. The `main.py` file is the file to be executed using a command of the type `python main.py`. …”
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Results on the comparison of evolutionary and greedy algorithms with exact solution.
Published 2025Subjects: -
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