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dc.contributor.authorRusakov, Alexander A.
Frisch, Michael J.
Scuseria, Gustavo E.
dc.date.accessioned 2017-05-04T18:16:35Z
dc.date.available 2017-05-04T18:16:35Z
dc.date.issued 2013
dc.identifier.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.
dc.identifier.urihttps://hdl.handle.net/1911/94173
dc.description.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.
dc.language.iso eng
dc.publisher American Institute of Physics
dc.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.
dc.title Space group symmetry applied to SCF calculations with periodic boundary conditions and Gaussian orbitals
dc.type Journal article
dc.citation.journalTitle The Journal of Chemical Physics
dc.citation.volumeNumber 139
dc.citation.issueNumber 11
dc.type.dcmi Text
dc.identifier.doihttps://doi.org/10.1063/1.4821352
dc.identifier.pmid 24070282
dc.type.publication publisher version
dc.citation.articleNumber 114110


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