%0 Journal Article %1 Favre-Nicolin2011 %A Favre-Nicolin, Vincent %A Coraux, J. %A Richard, M. I. %A Renevier, H. %D 2011 %I International Union of Crystallography %J J. Appl. Cryst. %K *file-import-13-09-19 computational-chemistry %N 3 %P 0 %R 10.1107/s0021889811009009 %T Fast computation of scattering maps of nanostructures using graphical processing units %U http://dx.doi.org/10.1107/s0021889811009009 %V 44 %X 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 &\#215; 1010&\#5;reflections&\#5;atoms&\#5;s&\#18;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.

@article{Favre-Nicolin2011, abstract = {{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 \&\#215; 1010\&\#5;reflections\&\#5;atoms\&\#5;s\&\#18;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.}}, added-at = {2019-03-11T21:00:05.000+0100}, author = {Favre-Nicolin, Vincent and Coraux, J. and Richard, M. I. and Renevier, H.}, biburl = {https://www.bibsonomy.org/bibtex/206469b6f93cbfb04cd7f14cf7877cc5f/fairybasslet}, citeulike-article-id = {9203778}, citeulike-linkout-0 = {http://dx.doi.org/10.1107/s0021889811009009}, doi = {10.1107/s0021889811009009}, interhash = {11560bd62895e5e9d04e79396007c3dd}, intrahash = {06469b6f93cbfb04cd7f14cf7877cc5f}, issn = {urn:issn:0021-8898}, journal = {J. Appl. Cryst.}, keywords = {*file-import-13-09-19 computational-chemistry}, month = jun, number = 3, pages = 0, posted-at = {2012-07-01 09:20:18}, priority = {2}, publisher = {International Union of Crystallography}, timestamp = {2019-03-11T21:06:37.000+0100}, title = {{Fast computation of scattering maps of nanostructures using graphical processing units}}, url = {http://dx.doi.org/10.1107/s0021889811009009}, volume = 44, year = 2011 }