Fast LEED intensity calculations for surface crystallography using Tensor LEED

Abstract The quantitative analysis of intensity spectra from low energy electron diffraction is today's most widely used technique for the extraction of detailed surface crystallographic information. The Erlangen Tensor LEED package TensErLEED provides an efficient computer code for the fast computation of LEED intensity spectra from virtually any periodic surface. For the full dynamic reference calculation, standard methods such as the muffin-tin approach and the layer stacking method are used. Ampli... Title of program: TensErLEED Catalogue Id: ADNI_v1_0 Nature of problem The quantitative analysis of low energy electron diffraction (LEED) intensity vs. energy I(E) spectra is an important tool to obtain surface crystallographic information [1-4]. Direct methods to extract such information from LEED data work in special cases only. One generally resorts to a trial-and-error technique, comparing calculated I(E)-curves for different surface geometries to spectra measured from a real surface in order to retrieve the correct structural parameters by way of a best fit. ... Versions of this program held in the CPC repository in Mendeley Data ADNI_v1_0; TensErLEED; 10.1016/S0010-4655(00)00209-5 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)摘要 当前，低能电子衍射（Low Energy Electron Diffraction, LEED）强度谱的定量分析是获取精细表面晶体学信息的最广泛应用技术。埃尔朗根张量LEED程序包TensErLEED提供了高效的计算机代码，可快速计算几乎任意周期性表面的LEED强度谱。在全动力学参考计算中，程序采用了 muffin-tin 近似法（muffin-tin approach）与层堆叠法（layer stacking method）等标准方法。后续内容被截断（Ampli...） 程序名称：TensErLEED 目录编号：ADNI_v1_0 待解决问题 低能电子衍射（LEED）强度随能量变化的I(E)谱的定量分析，是获取表面晶体学信息的重要工具[1-4]。仅在特定场景下，可通过直接方法从LEED数据中提取此类信息。常规研究通常采用试错法：将不同表面几何结构对应的计算I(E)曲线，与实际表面测得的衍射谱进行比对，通过最佳拟合的方式检索得到正确的结构参数。…… 本程序在Mendeley数据的CPC知识库中的存档版本为：ADNI_v1_0; TensErLEED; 10.1016/S0010-4655(00)00209-5 本程序源自贝尔法斯特女王大学托管的CPC程序库（1969-2019）