Tensor LEED I: A technique for high speed surface structure determination by low energy electron diffraction. TLEED1

Abstract We present the theory and implementation of the new Tensor LEED technique for the rapid calculation of LEED I/V spectra. A complex trial surface structure is considered as a distortion of a (simpler) reference surface. A first order perturbation theory is developed by which the changes in the I/V spectra of the reference surface introduced by this distortion can be rapidly calculated. In this paper we describe the first part of the computer program package which implements the Tensor LEED tec... Title of program: TLEED1 Catalogue Id: ABHN_v1_0 Nature of problem Rapid calculation of LEED I/V spectra from complex and reconstructed surfaces. Versions of this program held in the CPC repository in Mendeley Data ABHN_v1_0; TLEED1; 10.1016/0010-4655(89)90039-8 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)摘要 本文提出了用于快速计算低能电子衍射（Low Energy Electron Diffraction, LEED）I/V谱的新型Tensor LEED技术的理论与实现方案。将复杂待测表面结构视为（更简洁的）参考表面的畸变，据此推导得到一阶微扰理论，可快速计算该畸变所引发的参考表面I/V谱变化。本文介绍了实现Tensor LEED技术的计算机程序包的第一部分…… 程序名称：TLEED1 目录编号：ABHN_v1_0 问题本质：从复杂重构表面快速计算LEED I/V谱。 本程序在Mendeley数据集中的CPC（《计算机物理通讯》，Computer Physics Communications）程序库版本信息为：ABHN_v1_0; TLEED1; 10.1016/0010-4655(89)90039-8 本程序源自贝尔法斯特女王大学托管的CPC程序库（1969-2019年）