A FORTRAN-90 Low-Energy Electron Diffraction program (LEED90 v1.1)

Abstract We describe a FORTRAN-90 program to compute low-energy electron diffraction I(V) curves. Plane-waves and layer doubling are used to compute the inter-layer multiple-scattering, while the intra-layer multiple-scattering is computed in the standard way expanding the wavefield on a basis of spherical waves. The program is kept as general as possible, in order to allow testing different parts of multiple-scattering calculations. In particular, it can handle non-diagonal t-matrices describing the ... Title of program: LEED90 Catalogue Id: ADUE_v1_0 Nature of problem We describe the FORTRAN-90 program LEED90 (v1.1) to compute dynamical I(V) curves using layer-doubling. The program has been designed to be able to take, as an option, input from non-diagonal t-matrix, e.g. representing a molecule, temperature corrections for anisotropic/anharmonic vibrations, or non-spherical muffin-tin potentials. Versions of this program held in the CPC repository in Mendeley Data ADUE_v1_0; LEED90; 10.1016/j.cpc.2004.05.002 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)

摘要 本文介绍一款用于计算低能电子衍射（low-energy electron diffraction, LEED）I(V)曲线的FORTRAN-90程序。程序采用平面波与层倍增法计算层间多重散射，而层内多重散射则通过将波场展开为球面波基矢的标准方式进行求解。本程序尽可能保持通用性，以便对多重散射计算的不同模块进行测试。具体而言，其支持处理描述……的非对角t矩阵（t-matrix）。
程序名称：LEED90
目录编号：ADUE_v1_0
问题属性：本文介绍的FORTRAN-90程序LEED90（v1.1）可通过层倍增法计算动力学I(V)曲线。本程序设计为可选择性接收非对角t矩阵输入——例如用于表征分子、各向异性/非简谐振动的温度校正项，或非球形 muffin-tin 势（muffin-tin potential）。
Mendeley数据的CPC仓库中存储的该程序版本为：ADUE_v1_0；LEED90；DOI:10.1016/j.cpc.2004.05.002
本程序源自贝尔法斯特女王大学托管的CPC程序库（1969-2018）