Fast computing of scattering maps of nanostructures using graphical processing units

TL;DR

This paper introduces a GPU-accelerated method and open-source software library for rapid computation of scattering maps from nanostructures, enabling processing of billions of reflections per second.

Contribution

It demonstrates the ability to compute up to 4.10^10 reflections per second on a single GPU and provides an accessible Python library for scattering simulations.

Findings

Achieved high-speed scattering map computations on GPU

Developed open-source Python library PyNX for scattering calculations

Validated performance with examples on non-ideal nanostructures

Abstract

Scattering maps from strained or disordered nano-structures around a Bragg reflection can either be computed quickly using approximations and a (Fast) Fourier transform, or using individual atomic positions. In this article we show that it is possible to compute up to 4.10^10 $reflections.atoms/s using a single graphic card, and we evaluate how this speed depends on number of atoms and points in reciprocal space. An open-source software library (PyNX) allowing easy scattering computations (including grazing incidence conditions) in the Python language is described, with examples of scattering from non-ideal nanostructures.