Application of computer algebra to surface lattice dynamics

Abstract

Lattice dynanlical calculations for surfaces and ill particular for stepped and adsorbed covered surfaces are commonly hampered by the comlplexity of lhe dymmlical malrix for these syshvlis. We propose the use of conlputer algebra progrzuns to set up the dyualnical matrix. In the present implementation the dynamical matrix is calculated fully analytically within the framework of a force constant-model and partially analytically for other interaction models such as t,he shell model or the bond charge model.