Dresden 2006 – scientific programme

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MM: Metall- und Materialphysik

MM 22: Electronic Properties II

MM 22.1: Talk

Wednesday, March 29, 2006, 14:00–14:15, IFW A

Real-space methods in Density Functional Theory — •Ralf Meyer — Theoretische Tieftemperaturphysik, Universität Duisburg-Essen, Campus Duisburg, D-47048 Duisburg, Germany

Density functional theory (DFT) has proven to be a reliable and accurate tool for the ab-initio calculation of materials properties. The most popular approach to the solution of the DFT equations is probably the plane-wave method. While a plane-wave basis is very efficient for dense periodic systems like crystalline solids, it is less suitable for the description of non-periodic systems like clusters. Moreover, the necessity to perform Fourier-transforms hampers the efficiency of the plane-wave method on massively parallel computers. These problems are avoided by real-space approaches like the finite-element or finite difference method that directly discretize the DFT equations in real space. In this presentation, calculations of metallic nanoclusters using a newly developed real-space code are shown and compared with corresponding results obtained with the plane-wave method.