Dresden 2011 – wissenschaftliches Programm

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MM: Fachverband Metall- und Materialphysik

MM 12: Postersitzung I

MM 12.9: Poster

Montag, 14. März 2011, 17:30–19:00, P5

Investigation of Real Space Orbital Free Density Functional Theory for the Study of Large Systems — •Jade Mackay, Rainer Backofen, and Axel Voigt — Institute for Scientific Computing, Dresden, Deutschland

A frequently encountered issue in computational materials science is the balance of calculation size and accuracy. The accuracy of the popular Kohn-Sham DFT methods is very impressive. However, interest in systems consisting of tens of thousands, or millions of atoms is growing. Alongside the drive for larger systems, attention is being paid to the consideration of real space formulations. Such formulations have value not only in terms of performance for the study of non-periodic systems (surfaces, clusters, defects), but also when integration with macroscopic modelling is being considered. The Orbital Free DFT (OFDFT) approach of Thomas and Fermi has significant potential for the study of large systems, and readily facilitates a real space implementation. In this we work present results obtained from our implementation of a real space OFDFT formulation using the AMDiS parallel finite elements toolkit.