Performance Improvement and Workflow Development of Virtual Diffraction Calculations

Abstract

Electron and x-ray diffraction are well-established experimental methods used to explore the atomic scale structure of materials. In this work, a computational algorithm is presented to produce electron and x-ray diffraction patterns directly from atomistic simulation data. This algorithm advances beyond previous virtual diffraction methods by utilizing an ultra high-resolution mesh of reciprocal space which eliminates the need for a priori knowledge of the material structure. This paper focuses on (1) algorithmic advances necessary to improve performance, memory efficiency and scalability of the virtual diffraction calculation, and (2) the integration of the diffraction algorithm into a workflow across heterogeneous computing hardware for the purposes of integrating simulations, virtual diffraction calculations and visualization of electron and x-ray diffraction patterns.