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O: Fachverband Oberflächenphysik

O 55: Poster Session III - MA 141/144 (Methods: Atomic and Electronic Structure; Particles and Clusters; Heterogeneous Catalysis; Semiconductor Substrates: Epitaxy and Growth+Adsorption+Clean Surfaces+Solid-Liquid Interfaces; Oxides and Insulators: Solid-Liquid Interfaces+Epitaxy and Growth; Phase Transitions; Metal Substrates: Adsorption of Inorganic Molecules+Epitaxy and Growth; Surface Chemical Reactions; Bimetallic Nanosystems: Tuning Physical and Chemical Properties; Oxides and insulators: Adsorption; Organic, polymeric, biomolecular films; etc.)

O 55.1: Poster

Mittwoch, 27. Februar 2008, 18:30–19:30, Poster F

Lagrange Functions for Electronic Structure Calculations — •Christine Broelemann, Peter Krüger, and Johannes Pollmann — Institut für Festkörpertheorie, WWU Münster

We have examined the efficiency of Lagrange functions, as compared to plane waves, for calculating electronic properties of atoms, molecules, solids and surfaces within density functional theory. Real space Lagrange functions provide -- like plane waves -- an orthonormal and complete basis set. Our results show that the efficiency of both methods is the same for bulk calculations. In contrast to the plane wave method, however, it is possible within the Lagrange function method to conveniently adapt the real space grid for a given system. Taking advantage of this fact, the number of grid points can be reduced in vacuum regions, in particular. Lagrange functions can be used for periodic as well as for finite systems alike. It turns out that they are particularly useful for electronic structure calculations of charged systems. Problems occuring within the plane wave method due to long-range Coulomb interactions can be avoided that way.