title: Ultrafast electron diffraction pattern simulations using GPU technology. Applications to lattice vibrations.
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.
authors.affiliation: Department of Materials Science and Metallurgy, University of Cambridge, Pembroke Street, Cambridge CB2 3QZ, United Kingdom. Electronic address: ase25@cam.ac.uk.
authors.forename: A S
authors.initials: AS
authors.lastname: Eggeman
authors.forename: A
authors.initials: A
authors.lastname: London
authors.forename: P A
authors.initials: PA
authors.lastname: Midgley
mesh_terms: D003196:Computer Graphics; D003198:Computer Simulation; D001330:Electronic Data Processing / Q000379:methods*; D004583:Electrons; D014732:Vibration; D014961:X-Ray Diffraction / Q000379:methods*
keywords: Electron Crystallography; GPU; Multislice simulations; Phonons