Open AccessGAPD : a GPU‐accelerated atom‐based polychromatic diffraction simulation code
Author(s) -
E J. C.,
Wang L.,
Chen S.,
Zhang Y. Y.,
Luo S. N.
Publication year - 2018
Publication title -
journal of synchrotron radiation
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.172
H-Index - 99
ISSN - 1600-5775
DOI - 10.1107/s1600577517016733
Subject(s) - reciprocal lattice , diffraction , undulator , physics , graphics processing unit , optics , synchrotron , computational science , computer science , parallel computing , laser
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.