Showing 1 - 20 results of 171 for search '(( algorithm basis function ) OR ( algorithm b function ))~', query time: 0.26s Refine Results
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    Faster Exact Exchange for Solids via occ-RI-K: Application to Combinatorially Optimized Range-Separated Hybrid Functionals for Simple Solids with Pseudopotentials Near the Basis Se... by Joonho Lee (1351974)

    Published 2022
    “…In this work, we developed and showcased the occ-RI-K algorithm to compute the exact exchange contribution in density functional calculations of solids near the basis set limit. …”
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    Reflection matrix microscopy data and CLASS algorithms by Sungsam Kang (18931031)

    Published 2025
    “…<h3><b>Reflection matrix microscopy data and CLASS algorithms</b></h3><p dir="ltr">This software package includes essential algorithms for reflection matrix microscope (RMM) and the CLASS algorithm. …”
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    Systematically Improvable Tensor Hypercontraction: Interpolative Separable Density-Fitting for Molecules Applied to Exact Exchange, Second- and Third-Order Møller–Plesset Perturbat... by Joonho Lee (1351974)

    Published 2019
    “…In particular, <i>c</i><sub>ISDF</sub> sets the number of interpolation points used in THC, <i>N</i><sub>IP</sub> = <i>c</i><sub>ISDF</sub> × <i>N</i><sub>X</sub> with <i>N</i><sub>X</sub> being the number of auxiliary basis functions. In conjunction with the resolution-of-the-identity (RI) technique, we develop and investigate the THC-RI algorithms for cubic-scaling exact exchange for Hartree–Fock and range-separated hybrids (e.g., ωB97X-V) and quartic-scaling second- and third-order Møller–Plesset theory (MP2 and MP3). …”
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