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O: Fachverband Oberflächenphysik

O 43: Poster Session II - MA 141/144 (Surface Spectroscopy on Kondo Systems; Frontiers of Surface Sensitive Electron Microscopy; Methods: Scanning Probe Techniques+Electronic Structure Theory+Other; Time-Resolved Spectroscopy of Surface Dynamics with EUV and XUV Radiation; joined by SYNF posters)

O 43.35: Poster

Dienstag, 26. Februar 2008, 18:30–19:30, Poster F

Order-N scaling of the Full-potential Linearized Augmented Plane Wave method — •Frank Freimuth, Daniel Wortmann, and Stefan Blügel — Institut für Festkörperforschung, Forschungszentrum Jülich, 52425 Jülich, Germany

Density functional theory codes based on the Full-potential Linearized Augmented Plane Wave (FLAPW) method have been highly successful due to their generality and wide applicability. In particular, in the field of surfaces, open structures and complex magnetic materials with many chemical elements, the FLAPW method sets the standart for precision among the ab initio methods. On the other hand, the computational effort of the FLAPW method is relatively high, obeying a cubic scaling law with system size, making the applicability to larger systems increasingly more difficult.

We will present new ideas to combine the Green-function embedding method and the transfer-matrix formalism [1] with the LAPW basis set to construct a computer code with a (roughly) linear scaling of the computational effort with increase of system size in one dimension. The total problem is decomposed into layers which can be calculated individually and are joint together with the help of the embedded Green function technique. This opens new perspectives in the calculation of complex nanoferronic junctions. Support by the DFG-SPP 1243 is gratefully acknowledged.

[1] D. Wortmann, H. Ishida, and S. Blügel, Phys. Rev. B 66, 075113 (2002).