A fast and efficient computation method for reflective diffraction simulations

DOI10.1016/J.CPC.2023.109029MaRDI QIDQ6151889zbMATH OpenOpenAlexFDO

Authors Shuhei Kudo, Yusaku Yamamoto, Takeo Hoshi

Publication date 12 February 2024

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

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)

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.

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