Regensburg 2010 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 10: Methods: Electronic structure theory & Methods: other (theory)
O 10.2: Vortrag
Montag, 22. März 2010, 15:15–15:30, H31
Density functional calculations for thousands of atoms: KKRnano - recent developments and first applications — •Alexander Thiess1,2, Rudolf Zeller2, and Stefan Blügel2 — 1German Research School for Simulation Sciences, 52425 Jülich, Germany — 2Institut für Festkörperforschung and Institute for Advanced Simulation, Research Center Jülich, 52545 Jülich, Germany
KKRnano is a new massively parallel DFT-algorithm in the framework
of the KKR Green function method [1] we have developed for large-scaled applications
on state-of-the-art supercomputers. The advantageous scaling of our code
enables to exceed the limits of most of today’s DFT-algorithms of
hundreds of atoms per unit cell by one order of magnitude. In order
to deal with the enormous computational requirements of such
calculations we have parallelized our code in real space, spin space, over
energies and with respect to angular momentum.
This allows for an efficient use of
hundreds of thousands of processors. We present recently
developed extensions as a fast parallel Lloyd’s formula algorithm,
real space calculation of Liechtenstein’s formula and preconditioning
techniques leading to a significant speed-up.
First applications considering complex disordered systems of thousands
of inequivalent atoms illustrate the strength of our method.
[1] R. Zeller, J. Phys.: Condens. Matter 20, 294215 (2008).