Regensburg 2013 – scientific programme

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HL: Fachverband Halbleiterphysik

HL 16: Theory: Metal-insulator transitions / Electronic structure calculations

HL 16.7: Talk

Monday, March 11, 2013, 17:15–17:30, H13

Large-Scale Electronic Structure calculations of Semiconductor Nanostructures using Atomic Effective Pseudopotentials — •Frank Zirkelbach, Jairo Ricardo Cardenas, Pierre-Yves Prodhomme, Peng Han, Roby Cherian, and Gabriel Bester — Max-Planck-Institut für Festkörperforschung, Heisenbergstr. 1, D-70569 Stuttgart, Germany

In the presented scheme [1], the Schrödinger equation of an electronic system is solved within an effective single-particle approach utilizing atomic effective pseudopotentials [2], which are derived from screened local effective crystal potentials obtained from self-consistent density functional theory calculations on elongated and slightly deformed bulk structures. The use of these potentials allows to bypass a self-consistent procedure, which drastically reduces the computational effort. Furthermore, iterative solvers can be used to focus only on a few eigenstates of interest, e.g., states in the vicinity of the band gap of a semiconductor. Hence, this approach enables first-principles investigations of the electronic structure of semiconductor nanostructures consisting of ten thousands of atoms. In addition to the non-local contribution of the ab initio pseudopotential to reconstruct the full crystal potential, a real space treatment scaling linearly with the number of atoms is used to include spin-orbit effects.
[1] G. Bester et. al., unpublished (2012).
[2] J. R. Cárdenas and G. Bester, Phys. Rev. B 86 (2012).