Showing 1 - 20 results of 1,852 for search '(((( algorithm etc function ) OR ( algorithm basis function ))) OR ( algorithm where function ))', query time: 0.72s Refine Results
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    Performance profiles of these algorithms on the basis of the number of function evaluations. by Xianfeng Ding (535904)

    Published 2021
    “…<p>Performance profiles of these algorithms on the basis of the number of function evaluations.…”
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    The schematic view of the Radial Basis Function (RBF) algorithm. by Mohsen Yoosefzadeh-Najafabadi (6917399)

    Published 2021
    “…<p>The schematic view of the Radial Basis Function (RBF) algorithm.</p>…”
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    Linear-Scaling Local Natural Orbital CCSD(T) Approach for Open-Shell Systems: Algorithms, Benchmarks, and Large-Scale Applications by P. Bernát Szabó (10526316)

    Published 2023
    “…This enables the accurate modeling of large systems with complex electronic structures, as illustrated on open-shell organic radicals and transition-metal complexes of up to 179 atoms as well as on challenging biochemical systems, including up to 601 atoms and 11,000 basis functions. While the protein models involve difficulties for local approximations, such as the spin states of a bounded iron ion or an extremely delocalized singly occupied orbital, the corresponding single-node LNO-CCSD­(T) computations were feasible in a matter of days with 10s to 100 GB of memory use. …”
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    Efficient Algorithms for GPU Accelerated Evaluation of the DFT Exchange-Correlation Functional by Ryan Stocks (16867476)

    Published 2025
    “…In this work, we present a comparative study of four GPU-accelerated algorithms for evaluating the KS-DFT exchange–correlation (XC) potential with an atom-centered Gaussian basis. …”
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