Green function for crystal surfaces I

Abstract
The described computer code allows to calculate the surface Green function (SGF) of a semi-infinite solid with two-dimensional translational symmetry, using the layer Korringa-Kohn-Rostoker (KKR) approach within the muffin-tin approximation. The crystal is composed from planar or rumpled atomic layers, i.e., the atomic positions within the layer unit cell at the surface may differ from their ideal (bulk) values. The system may be divided into four regions of commensurable, two-dimensional lat...

Title of program: fhi93g0
Catalogue Id: AADF_v4_0 [ADAE]

Nature of problem
The computer code (as that of papers I (AADF) and II (AAXZ)) allows to calculate the Green function (GF) for the one-electron hamiltonian of a semi-infinite solid with two-dimensional translational symmetry parallel to the surface, within any given range of energy E. Thus, this surface Green function (SGF) satisifies the Bloch-type periodic boundary conditions parallel to the surface, for a given value of the Bloch vector k||, and the boundary condition for outgoing waves normal to the surface. ...

Versions of this program held in the CPC repository in Mendeley Data
AADF_v1_0; SURFACE GREEN'S FUNCTION; 10.1016/0010-4655(85)90108-0
AADF_v2_0; SURFACE GREEN'S FUNCTION VER. 2; 10.1016/0010-4655(87)90119-6
AADF_v3_0; RUMPGF; 10.1016/0010-4655(88)90151-8
AADF_v4_0; fhi93g0; 10.1016/0010-4655(94)00127-N

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

摘要
本计算机代码可借助穆芬-廷近似（muffin-tin approximation）下的层Korringa-Kohn-Rostoker（KKR）方法，计算具备二维平移对称性的半无限固体的表面格林函数（surface Green function, SGF）。该晶体由平面或褶皱原子层构成，即表面层原胞内的原子位置可偏离其理想体相数值。该体系可划分为四个可公度的二维晶格区域……

程序名称：fhi93g0
目录编号：AADF_v4_0 [ADAE]

问题性质
本计算机代码（与文献I（AADF）及文献II（AAXZ）中的代码一致）可在指定能量E范围内，计算平行于表面且具备二维平移对称性的半无限固体的单电子哈密顿量对应的格林函数（Green function, GF）。该表面格林函数（SGF）在给定布洛赫矢量k∥的条件下，满足平行于表面的布洛赫型周期性边界条件，以及垂直于表面的出射波边界条件。

Mendeley数据中CPC仓库留存的该程序版本：
AADF_v1_0；SURFACE GREEN'S FUNCTION；10.1016/0010-4655(85)90108-0
AADF_v2_0；SURFACE GREEN'S FUNCTION VER. 2；10.1016/0010-4655(87)90119-6
AADF_v3_0；RUMPGF；10.1016/0010-4655(88)90151-8
AADF_v4_0；fhi93g0；10.1016/0010-4655(94)00127-N

本程序源自贝尔法斯特女王大学馆藏的CPC程序库（1969-2019年）