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

被引：19

作者：

E, J. C. ^{[1
]}

Wang, L. ^{[2
]}

Chen, S. ^{[1
]}

Zhang, Y. Y. ^{[1
]}

Luo, S. N. ^{[1
,3
]}

机构：

[1] Peac Inst Multiscale Sci, Chengdu 610031, Sichuan, Peoples R China

[2] Hunan Agr Univ, Coll Sci, Changsha 410128, Hunan, Peoples R China

[3] Southwest Jiaotong Univ, Key Lab Adv Technol Mat, Minist Educ, Chengdu 610031, Sichuan, Peoples R China

来源：

JOURNAL OF SYNCHROTRON RADIATION | 2018年 / 25卷

基金：

中国国家自然科学基金;

关键词：

diffraction simulation; reciprocal space mapping; polychromatic beam; parallel computing; X-RAY-DIFFRACTION; SCATTERING FACTORS; TWIST BOUNDARY; GRAIN-SIZE; DEFORMATION; GOLD;

D O I：

10.1107/S1600577517016733

中图分类号：

TH7 [仪器、仪表];

学科分类号：

0804 ; 080401 ; 081102 ;

摘要：

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.

引用

页码：604 / 611

页数：8

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