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 我们提出了一套基于紧束缚基（tight-binding basis）的子程序包，用于计算弛豫表面与体相的格林函数（Green's function）。本程序采用高度收敛的重整化方案（renormalization scheme），可处理大尺寸原胞，且能在合理的参数化框架中纳入自旋轨道相互作用（spin-orbit interaction）。我们对一维半无限固体（one-dimensional semi-infinite solid）进行了解析求解，并将其作为测试示例。 程序名称：GREEN 目录编号：ACNU_v1_0 问题性质 在确定半无限固体的电子结构时，格林函数是核心物理量，可从中推导出层分辨态密度、电子密度及其他相关性质。由于固体被表面截断，其计算难度较高——例如适用于体相晶体的计算方案在此便不再可行。 存放在Mendeley Data中的CPC程序库的本程序版本： 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馆藏的CPC程序库（1969-2019）