high performance computing on graphics processing units: hgpu.org

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.