A fast and efficient computation method for reflective diffraction simulations

DOI10.1016/J.CPC.2023.109029arXiv2306.00271OpenAlexW4388949001MaRDI QIDQ6151889FDOQ6151889

Authors: Shuhei Kudo, Yusaku Yamamoto, Takeo Hoshi 

Publication date: 12 February 2024

Published in: Computer Physics Communications (Search for Journal in Brave)

Abstract: We present a new computation method for simulating reflection high-energy electron diffraction and the total-reflection high-energy positron diffraction experiments. The two experiments are used commonly for the structural analysis of material surface. The present paper improves the conventional numerical method, the multi-slice method, for faster computation, since the present method avoids the matrix-eigenvalue solver for the computation of matrix exponentials and can adopt higher-order ordinary differential equation solvers. Moreover, we propose a high-performance implementation based on multi-thread parallelization and cache-reusable subroutines. In our tests, this new method performs up to 2,000 times faster than the conventional method.

Full work available at URL: https://arxiv.org/abs/2306.00271

zbMATH Keywords

numerical simulationsmulti-threadingreflection high-energy electron diffraction (RHEED)high-order ODE solversurface structure determinationtotal-reflection high-energy positron diffraction (TRHEPD)

Mathematics Subject Classification ID

Mechanics of deformable solids (74-XX) Optics, electromagnetic theory (78-XX)

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