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Fast computing of scattering maps of nanostructures using graphical processing units

Vincent Favre-Nicolin, Johann Coraux, Marie-Ingrid Richard, Hubert Renevier
CEA-UJF, INAC, SP2M, Grenoble, France, Universite Joseph Fourier, Grenoble, France
arXiv:1010.2641v1 [cond-mat.mtrl-sci] (13 Oct 2010)

@article{2010arXiv1010.2641F,

   author={Favre-Nicolin}, V. and {Coraux}, J. and {Richard}, {M.-I.} and {Renevier}, H.},

   title={“{Fast computing of scattering maps of nanostructures using graphical processing units}”},

   journal={ArXiv e-prints},

   archivePrefix={“arXiv”},

   eprint={1010.2641},

   primaryClass={“cond-mat.mtrl-sci”},

   keywords={Condensed Matter – Materials Science},

   year={2010},

   month={oct},

   adsurl={http://adsabs.harvard.edu/abs/2010arXiv1010.2641F},

   adsnote={Provided by the SAO/NASA Astrophysics Data System}

}

Scattering maps from strained or disordered nano-structures around a Bragg reflection can either be computed quickly using approximations and a (Fast) Fourier transform, or using individual atomic positions. In this article we show that it is possible to compute up to 4.10^10 $reflections.atoms/s using a single graphic card, and we evaluate how this speed depends on number of atoms and points in reciprocal space. An open-source software library (PyNX) allowing easy scattering computations (including grazing incidence conditions) in the Python language is described, with examples of scattering from non-ideal nanostructures.
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