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A fast and efficient computation method for reflective diffraction simulations
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DOI：10.1016/j.cpc.2023.109029.png)
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Abstract
En 中文
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 without compromising accuracy.
Keywords:
Numerical simulations
Surface structure determination
Reflection high-energy electron diffraction
(RHEED)
Total-reflection high-energy positron
diffraction (TRHEPD)
High-order ODE solver
Multi-threading
Journal
IF:
3.4
Papers:
1.2W
Citations:
3.7W