Ultrafast electron diffraction pattern simulations using GPU technology. Applications to lattice vibrations.
Change log
Authors
Eggeman, AS
London, A
Midgley, PA
Abstract
Graphical processing units (GPUs) offer a cost-effective and powerful means to enhance the processing power of computers. Here we show how GPUs can greatly increase the speed of electron diffraction pattern simulations by the implementation of a novel method to generate the phase grating used in multislice calculations. The increase in speed is especially apparent when using large supercell arrays and we illustrate the benefits of fast encoding the transmission function representing the atomic potentials through the simulation of thermal diffuse scattering in silicon brought about by specific vibrational modes.
Description
Keywords
Electron Crystallography, GPU, Multislice simulations, Phonons, Computer Graphics, Computer Simulation, Electronic Data Processing, Electrons, Vibration, X-Ray Diffraction
Journal Title
Ultramicroscopy
Conference Name
Journal ISSN
0304-3991
1879-2723
1879-2723
Volume Title
Publisher
Elsevier BV
Publisher DOI
Sponsorship
Engineering and Physical Sciences Research Council (EP/H017712/1)
European Research Council (291522)
European Commission (312483)
European Research Council (291522)
European Commission (312483)
The research leading to these results has received
funding from the European Research Council under the European
Union’s Seventh Framework Programme (FP7/2007–2013)/ERC
grant agreement 291522-3DIMAGE and the Seventh Framework
Programme of the European Commission: ESTEEM2 (Enabling
Science and Technology through European Electron Microscopy),
contract number 312483. The work was also supported by the
EPSRC through EP/HO17712.