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    Space group symmetry applied to SCF calculations with periodic boundary conditions and Gaussian orbitals

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    Author
    Rusakov, Alexander A.; Frisch, Michael J.; Scuseria, Gustavo E.
    Date
    2013
    Abstract
    Space group symmetry is exploited and implemented in density functional calculations of extended systems with periodic boundary conditions. Our scheme for reducing the number of two-electron integrals employs the entire set of operations of the space group, including glide plains and screw axes. Speedups observed for the Fock matrix formation in simple 3D systems range from 2X to 9X for the near field Coulomb part and from 3X to 8X for the Hartree–Fock-type exchange, the slowest steps of the procedure, thus leading to a substantial reduction of the computational time. The relatively small speedup factors in special cases are attributed to the highly symmetric positions atoms occupy in crystals, including the ones tested here, as well as to the choice of the smallest possible unit cells. For quasi-1D systems with most atoms staying invariant only under identity, the speedup factors often exceed one order of magnitude reaching almost 70X (near-field Coulomb) and 57X (HFx) for the largest tested (16,7) single-walled nanotube with 278 symmetry operations.
    Citation
    Rusakov, Alexander A., Frisch, Michael J. and Scuseria, Gustavo E.. "Space group symmetry applied to SCF calculations with periodic boundary conditions and Gaussian orbitals." The Journal of Chemical Physics, 139, no. 11 (2013) American Institute of Physics: https://doi.org/10.1063/1.4821352.
    Published Version
    https://doi.org/10.1063/1.4821352
    Type
    Journal article
    Publisher
    American Institute of Physics
    Citable link to this page
    https://hdl.handle.net/1911/94173
    Rights
    Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use.
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    • Chemistry Publications [705]
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    Managed by the Digital Scholarship Services at Fondren Library, Rice University
    Physical Address: 6100 Main Street, Houston, Texas 77005
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    Site Map