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.

翻译：我们提出了一种新的计算方法，用于模拟反射高能电子衍射及全反射高能正电子衍射实验。这两种实验常用于材料表面的结构分析。本文改进了传统数值方法——多层切片法，以实现更快的计算速度。由于本方法避免了矩阵指数计算中的矩阵特征值求解器，并能够采用高阶常微分方程求解器，因而具备更高的计算效率。此外，我们基于多线程并行化与缓存可重用子例程，提出了一种高性能实现方案。在测试中，本方法的速度相比传统方法提升了多达2000倍。