Fast computation of scattering maps of nanostructures using graphical processing units
CEA-UJF, INAC, SP2M, Grenoble, France
Journal of Applied Crystallography, Volume 44, Part 3, 2011
@article{favre2011fast,
title={Fast computation of scattering maps of nanostructures using graphical processing units},
author={Favre-Nicolin, V. and Coraux, J. and Richard, M.I. and Renevier, H.},
journal={Journal of Applied Crystallography},
volume={44},
number={3},
year={2011},
publisher={International Union of Crystallography}
}
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*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.
November 1, 2011 by hgpu
