Calculation of low energy atomic diffraction (LEAD) intensities

Title of program: ATSCAT
Catalogue Id: ACCX_v1_0

Nature of problem
Low energy atom scattering experiments (E < 200 meV) on crystal surfaces provide diffraction patterns which reflect the two dimensional periodicity of the surface and the nature of the surface-atom interaction potential. This data is compared with theoretically produced intensities in order to determine unknown surface structures or, for known surface structures, to test the validity of ab initio atom-surface interaction potentials.

Versions of this program held in the CPC repository in Mendeley Data
ACCX_v1_0; ATSCAT; 10.1016/0010-4655(84)90148-6

This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)

程序名称：ATSCAT
目录编号：ACCX_v1_0

问题属性
针对晶体表面开展的低能原子散射实验（能量E<200 毫电子伏特（meV））可获得衍射图样，该图样能够反映表面的二维周期性以及表面-原子相互作用势的特性。将此类实验数据与理论计算得到的衍射强度进行比对，既可用于解析未知的表面结构；若表面结构已知，则可用于验证从头算（ab initio）原子-表面相互作用势的合理性。

存放在Mendeley数据中的CPC程序库的该程序版本：ACCX_v1_0；ATSCAT；10.1016/0010-4655(84)90148-6

本程序源自贝尔法斯特女王大学托管的CPC程序库（1969-2019年）