Fast computing of scattering maps of nanostructures using graphical processing units

Details Fast computing of scattering maps of nanostructures using graphical processing units Fast computing of scattering maps of nanostructures using graphical processing units

2010-10-13

arxiv.org/abs/1010.2641v2

J. Appl. Cryst. 44 (2011), 635--640

Physics

Condensed Matter

Materials Science

7 pages, 4 figures

Scientific paper

10.1107/S0021889811009009

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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