标题： 一种快速且精确的反射衍射模拟计算方法 显示英文标题

标题： A fast and accurate computation method for reflective diffraction simulations

摘要： 我们提出了一种新的计算方法来模拟反射高能电子衍射和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。本文改进了传统的数值方法——多片法，以实现更快的计算，因为该方法避免了矩阵指数计算中的矩阵特征值求解器，并且可以采用更高阶的常微分方程求解器。此外，我们还提出了基于多线程并行化和可缓存重用子程序的高性能实现。在我们的测试中，这种方法比传统方法快达2000倍。 显示英文摘要

摘要： 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.