A subroutine package for computing Green's functions of relaxed surfaces by the renormalization method

Abstract We present a subroutine package for the computation of Green's functions of relaxed surfaces and the bulk within the framework of a tight-binding basis. The application of a highly convergent renormalization scheme allows treatment of large unit cells and may include spin-orbit interaction in a suitable parametrization. The onedimensional semi-infinite solid is solved analytically and serves as a testing example. Title of program: GREEN Catalogue Id: ACNU_v1_0 Nature of problem In the determination of the electronic structure of semi-infinite solids the Green's function is the essential quantity from which the layer- resolved density of states, electron density and other properties may be derived. Its computation is complicated because of the truncation of the solid by the surface, for example computation schemes used for bulk crystals are impractible. Versions of this program held in the CPC repository in Mendeley Data ACNU_v1_0; GREEN; 10.1016/0010-4655(93)90038-E This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)

摘要 本文提出了一套基于紧束缚基（tight-binding basis）的弛豫表面与体相格林函数（Green's functions）计算子程序包。采用高收敛性重整化方案（renormalization scheme），可处理大晶胞体系，并可在合适的参数化框架中纳入自旋轨道相互作用（spin-orbit interaction）。本文以一维半无限固体为例，通过解析求解完成了方法的测试验证。
程序名称：GREEN 目录编号：ACNU_v1_0 问题本质：
在求解半无限固体的电子结构（electronic structure）时，格林函数是核心物理量，可由此推导层分辨态密度（layer-resolved density of states）、电子密度（electron density）及其他相关物性。由于固体被表面截断，其格林函数的计算较为复杂，常规体相晶体的计算方案无法直接适用。
Mendeley数据集中的CPC仓库收录的该程序版本：ACNU_v1_0；GREEN；10.1016/0010-4655(93)90038-E 本程序源自贝尔法斯特女王大学所维护的CPC程序库（1969-2019年）。