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81
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. …”
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The pseudocode for the NAFPSO algorithm.
Published 2025“…The experimental results show that compared with the traditional particle swarm optimization algorithm, NACFPSO performs well in both convergence speed and scheduling time, with an average convergence speed of 81.17 iterations and an average scheduling time of 200.00 minutes; while the average convergence speed of the particle swarm optimization algorithm is 82.17 iterations and an average scheduling time of 207.49 minutes. …”
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87
PSO algorithm flowchart.
Published 2025“…The experimental results show that compared with the traditional particle swarm optimization algorithm, NACFPSO performs well in both convergence speed and scheduling time, with an average convergence speed of 81.17 iterations and an average scheduling time of 200.00 minutes; while the average convergence speed of the particle swarm optimization algorithm is 82.17 iterations and an average scheduling time of 207.49 minutes. …”
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91
Linear-regression-based algorithms succeed at identifying the correct functional groups in synthetic data, and multi-group algorithms recover more information.
Published 2024“…Whiskers show the lowest and highest values within 1.5 × <i>IQR</i> from the first and third quartiles, respectively. …”
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Gillespie algorithm simulation parameters.
Published 2024“…Both the ensemble and stochastic models presented in this work have been verified using Monte Carlo molecular dynamic simulations that utilize the Gillespie algorithm. …”
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97
Scheduling time of five algorithms.
Published 2025“…The experimental results show that compared with the traditional particle swarm optimization algorithm, NACFPSO performs well in both convergence speed and scheduling time, with an average convergence speed of 81.17 iterations and an average scheduling time of 200.00 minutes; while the average convergence speed of the particle swarm optimization algorithm is 82.17 iterations and an average scheduling time of 207.49 minutes. …”
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98
Convergence speed of five algorithms.
Published 2025“…The experimental results show that compared with the traditional particle swarm optimization algorithm, NACFPSO performs well in both convergence speed and scheduling time, with an average convergence speed of 81.17 iterations and an average scheduling time of 200.00 minutes; while the average convergence speed of the particle swarm optimization algorithm is 82.17 iterations and an average scheduling time of 207.49 minutes. …”
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Modular architecture design of PyNoetic showing all its constituent functions.
Published 2025Subjects: