Showing 121 - 140 results of 1,077 for search '(((( algorithm python function ) OR ( algorithm npc function ))) OR ( algorithm basis functions ))', query time: 1.00s Refine Results
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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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    Results of the application of different clustering algorithms to average functional connectivity from healthy subjects. by Francisco Páscoa dos Santos (16510676)

    Published 2023
    “…<p>A) Resulting cluster inertia from applying the k-means algorithm described in the methods to empirical averaged functional connectivity from healthy subjects, with different numbers of clusters. …”
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    The iteration curve of the test function. by Jian Kong (164512)

    Published 2024
    “…The directional preference algorithm could further provide more valuable solutions on the basis of adaptive genetic algorithms. …”
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