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@ARTICLE{Teijeiro:825181,
      author       = {Teijeiro, Carlos and Hammerschmidt, Thomas and Seiser,
                      Bernhard and Drautz, Ralf and Sutmann, Godehard},
      title        = {{C}omplexity analysis of simulations with analytic
                      bond-order potentials},
      journal      = {Modelling and simulation in materials science and
                      engineering},
      volume       = {24},
      number       = {2},
      issn         = {1361-651X},
      address      = {Bristol},
      publisher    = {IOP Publ.},
      reportid     = {FZJ-2016-07654},
      pages        = {025008 -},
      year         = {2016},
      abstract     = {The modeling of materials at the atomistic level with
                      interatomic potentials requires a reliable descriptionof
                      different bonding situations and relevant system properties.
                      For this purpose, analytic bond-orderpotentials (BOPs)
                      provide a systematic and robust approximation to tight
                      binding calculations at reducedcomputational cost. This
                      paper presents a formal analysis of the computational
                      complexity of analytic BOPsimulations based on a detailed
                      assessment of the computationally most intensive parts.
                      Different algorithmsand implementations are presented and
                      compared along with optimisations for efficient numerical
                      processing.Systematic benchmarks show that a recent
                      implementation of analytic BOPs reaches the
                      theoreticalscaling limits with regard to the number of atoms
                      and the number of moments.},
      cin          = {JSC},
      ddc          = {530},
      cid          = {I:(DE-Juel1)JSC-20090406},
      pnm          = {511 - Computational Science and Mathematical Methods
                      (POF3-511)},
      pid          = {G:(DE-HGF)POF3-511},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000368861200008},
      doi          = {10.1088/0965-0393/24/2/025008},
      url          = {https://juser.fz-juelich.de/record/825181},
}