A self-consistent surface Green-function (SSGF) method for the calculation of isolated adsorbate atoms on a semi-infinite crystal

Abstract This paper describes a computer code for total-energy and electronic structure calculations of an isolated adsorbate atom on a metal surface using a self-consistent surface Green-function method. The approach is based on density-functional theory together with the local-density approximation of the exchange-correlation functional. The method allows to calculate the adsorption problem on an atomistic, semi-infinite metal surface. The code does not rely on particular symmetries of the surface o... Title of program: fhi93ssgf Catalogue Id: ACPV_v1_0 Nature of problem The computer code allows to calculate the Green function of an adsorption problem with a single, isolated adsorbate atom (so-called "adsorbate system") on a semi-infinite metal surface. The following physical quantities are available as output: change in electron density for the adsorbate system, change in density of states, total energy of the adsorbate system, and the Hellmann-Feynman forces on the adsorbate atom. The program uses density-functional theory within the local- density approximati ... Versions of this program held in the CPC repository in Mendeley Data ACPV_v1_0; fhi93ssgf; 10.1016/0010-4655(94)90235-6 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)**摘要** 本文介绍了一套计算机程序代码，用于采用自洽表面格林函数（surface Green-function）方法，计算金属表面上单孤立吸附原子的总能量与电子结构。该方法基于密度泛函理论（density-functional theory），结合了交换关联泛函（exchange-correlation functional）的局域密度近似（local-density approximation）。此方法可求解原子级尺度下的半无限金属表面吸附问题，且程序不依赖于表面的特定对称性…… **程序名称**：fhi93ssgf **目录编号**：ACPV_v1_0 **问题本质** 该计算机程序可计算半无限金属表面上单孤立吸附原子（即所谓“吸附体系”）的格林函数。程序输出可提供以下物理量：吸附体系的电子密度变化、态密度变化、吸附体系总能量，以及吸附原子所受的赫尔曼-费恩曼（Hellmann-Feynman）力。本程序采用局域密度近似下的密度泛函理论…… **Mendeley数据中CPC程序库的该程序版本** ACPV_v1_0；fhi93ssgf；10.1016/0010-4655(94)90235-6 本程序源自贝尔法斯特女王大学维护的CPC程序库（1969-2019年）