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

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 ( ∼ 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.

Source: Journal of Synchrotron Radiation - February 6, 2018 Category: Physics Authors: E, J. C. Wang, L. Chen, S. Zhang, Y. Y. Luo, S. N. Tags: diffraction simulation reciprocal space mapping polychromatic beam parallel computing computer programs Source Type: research