Computation of photo-electron and Auger-electron diffraction II. Multiple scattering cluster calculation PAD2

Abstract
In this paper, we describe the second (PAD2) of the suite of computer programs for the calculation of angle-resolved photo- or Auger-electron diffraction intensities, using a concentric-shell algorithm (CSA). The function of the present program is to evaluate the scattering matrix that relates the wavefunction of an electron immediately after its emission from an atomic core to the wavefield that may be detected outside a sample, using an angular-momentum expansion centered on the emitter ato...

Title of program: PAD2
Catalogue Id: ADIA_v1_0

Nature of problem
The program PAD2 evaluates the transmission matrix relating the wavefunction of an electron immediately after its emission from an atom to its wavefunction outside a sample, where it may be detected. This matrix is expressed in an angular-momentum basis centered on the emitting atom.

Versions of this program held in the CPC repository in Mendeley Data
ADIA_v1_0; PAD2; 10.1016/S0010-4655(98)00031-9

This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)

摘要
本文描述了计算角分辨光电子或俄歇电子衍射强度的计算机程序套件中的第二个程序（PAD2），该程序采用同心球壳算法（CSA）。本程序的功能在于评估与电子从原子核发射后立即的波函数相关联的散射矩阵，以及可能在外部检测到的样品外的波场，通过以发射原子为中心的角动量展开进行。

程序名称：PAD2
目录编号：ADIA_v1_0

问题性质
PAD2程序评估了与电子从原子发射后的波函数到其在外部样品外的波函数相关的传输矩阵，在该处它可能被检测到。该矩阵以发射原子为中心的角动量基表达。

CPC存储库中持有的此程序的版本
ADIA_v1_0; PAD2; 10.1016/S0010-4655(98)00031-9

该程序已从贝尔法斯特女王大学（1969-2018）持有的CPC程序库导入。