GAPD: a GPU-accelerated atom-based polychromatic diffraction simulation code

JC E and L Wang and S Chen and YY Zhang and SN Luo, JOURNAL OF SYNCHROTRON RADIATION, 25, 604-611 (2018).

DOI: 10.1107/S1600577517016733

GAPD, 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 via both real-and reciprocal-space decompositions. With GAPD, direct simulations are performed of the reciprocal lattice node of ultralarge systems (similar to 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.

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