Dresden 2014 – wissenschaftliches Programm

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MM: Fachverband Metall- und Materialphysik

MM 10: Computational Materials Modelling II - Theory/Numerics

MM 10.2: Vortrag

Montag, 31. März 2014, 12:00–12:15, IFW D

KKRnano: DFT for nano-scale systems — •Elias Rabel, Rudolf Zeller, and Stefan Blügel — Peter Grünberg Institut and Institute for Advanced Simulation, Forschungszentrum Jülich and JARA, D-52425 Jülich

The screened KKR Green’s function method has been implemented in our code KKRnano [1] for all-electron DFT calculations of unit cells containing thousands of atoms. KKRnano has been successfully applied in the study of phase-change materials and dilute magnetic semiconductors. The KKR method considers multiple scattering of partial waves up to a maximal angular momentum ℓ_max. Motivated by the idea that at long-range low ℓ-components dominate the scattering, we employ a distance dependent angular momentum cut-off of the Green’s function to reduce the effective matrix size with little compromise in accuracy. The special case of neglecting all partial waves scattered from reasonably large distances leads to an O(N)-scaling method. Combining this approach with the capacities of present day supercomputers, DFT calculations of more than 100000 atoms become technically feasible. The question of attaining sufficiently accurate, self-consistent solutions has to be addressed. We present extensions of the program for calculations of amorphous structures and structural relaxations.

[1] A. Thiess et al., Phys. Rev. B 85, 235103 (2012).