Fast computation of scattering maps of nanostructures using graphical processing units
V Favre-Nicolin and J Coraux and MI Richard and H Renevier, JOURNAL OF APPLIED CRYSTALLOGRAPHY, 44, 635-640 (2011).
Scattering maps from strained or disordered nanostructures around a Bragg reflection can be either computed quickly using approximations and a (fast) Fourier transform or obtained using individual atomic positions. In this article, it is shown that it is possible to compute up to 4 x 10(10) reflections atoms s (1) using a single graphics card, and the manner in which this speed depends on the number of atoms and points in reciprocal space is evaluated. 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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