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- Title
<italic>GAPD</italic>: a GPU‐accelerated atom‐based polychromatic diffraction simulation code.
- Authors
E, J. C.; Chen, S.; Zhang, Y. Y.; Luo, S. N.; Wang, L.
- Abstract
<italic>GAPD</italic>, a graphics‐processing‐unit (GPU)‐accelerated atom‐based polychromatic diffraction simulation code for direct, kinematics‐based, simulations of X‐ray/electron diffraction of large‐scale atomic systems with mono‐/polychromatic beams and arbitrary plane detector geometries, is presented. This code implements GPU parallel computation <italic>via</italic> both real‐ and reciprocal‐space decompositions. With <italic>GAPD</italic>, direct simulations are performed of the reciprocal lattice node of ultralarge systems (∼5 billion atoms) and diffraction patterns of single‐crystal and polycrystalline configurations with mono‐ and polychromatic X‐ray beams (including synchrotron undulator sources), and validation, benchmark and application cases are presented.
- Subjects
COMPUTER simulation of X-ray diffraction; ELECTRON diffraction; GRAPHICS processing units; POLYCHROMY; ATOMIC models; POLYCRYSTALS
- Publication
Journal of Synchrotron Radiation, 2018, Vol 25, Issue 2, p604
- ISSN
0909-0495
- Publication type
Article
- DOI
10.1107/S1600577517016733