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

Published: 1 January 1993| Version 1 | DOI: 10.17632/w8mc2b976v.1
J. Henk, W. Schattke


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)



Surface Science, Condensed Matter Physics, Computational Physics