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

Published: 1 January 1994| Version 1 | DOI: 10.17632/yxwhynjbzk.1
Jörg Bormet, Bernd Wenzien, Matthias Scheffler


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)



Surface Science, Condensed Matter Physics, Computational Physics