Surface green's function for a rumpled crystal surface

Abstract The computer program allows to calculate the Green's function of a three-dimensional system with two-dimensional translation symmetry. Examples for its application are the crystal surface and the interface between two crystals. The crystal can be composed from rumpled atomic layers, that is, the atoms in the layer unit cell may have small differences in heights. The layer-by-layer KKR scheme is used. An overlayer with a coincidence structure of a substrate layer may be involved; the unit cell... Title of program: RUMPGF Catalogue Id: AADF_v3_0 [ABFF] Nature of problem The computer program (as that of paper I) allows to calculate, in any given range of energy E, the Green's function for the one-electron Hamilton operator with a potential for a three-dimensional system with two-dimensional translational symmetry, i.e. a crystal surface or interface. The Green's function satisfies the Bloch-function-type periodic boundary conditions parallel to the surface, for a given value of K and the outgoing-wave boundary conditions normal to the surface. In generalization ... 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 本计算机程序可用于计算具有二维平移对称性的三维体系的格林函数（Green's function），其典型应用场景包括晶体表面与两晶体间的异质界面。体系可由褶皱原子层构成，即层原胞内的原子可存在微小高度差。程序采用逐层KKR方法进行计算，可处理衬底层与外延层形成重合结构的体系，其原胞…… 程序名称：RUMPGF 目录编号：AADF_v3_0 [ABFF] 问题性质 本计算机程序（同文献I）可在指定能量E范围内，求解具有二维平移对称性的三维体系（即晶体表面或异质界面）中单电子哈密顿算符对应势场下的格林函数。该格林函数满足平行于表面方向、给定K值的布洛赫函数型周期性边界条件，以及垂直于表面方向的出射波边界条件。本程序可推广至…… Mendeley数据中CPC库存档的该程序版本 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）