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MM: Fachverband Metall- und Materialphysik

MM 45: Focussed Session: Frontiers of Electronic Structure Theory - Non-equilibrium Phenomena at the Nano-scale V (O with HL/TT/MM)

MM 45.6: Vortrag

Mittwoch, 2. April 2014, 17:45–18:00, TRE Ma

Implementation and analysis of a plane wave and real space pseudopotential method including an efficient spin-orbit coupling treatment tailored to calculate the electronic structure of large-scale semiconductor nanostructures — •Frank Zirkelbach, Pierre-Yves Prodhomme, Jerome Jackson, and Gabriel Bester — Max-Planck-Institut für Festkörperforschung, Heisenbergstr. 1, D-70569 Stuttgart, Germany

The implementation of the large-scale atomic effective pseudopotential program to solve the Schrödinger equation of an electronic system is discussed. Atomic effective pseudopotentials that are derived from screened local effective crystal potentials of self-consistent density functional theory (DFT) calculations are utilized, which ensure an accurate treatment at reduced computational costs. The capability of describing relevant electronic eigenstates of a quantum dot structure consisting of hundred thousand atoms at an atomistic ab initio level comparable to DFT is demonstrated. The possibility to represent the wavefunction and to evaluate parts of the Hamiltonian either in a plane wave or real space basis allows for a coherent analysis of various different approaches. In the fully real space treatment, linear scaling with respect to the system size is achieved. The convergence behavior of the different methods and utilized approximations is shown. Furthermore, an efficient spin-orbit treatment different to previously existing implementations within the pseudopotential formalism is outlined. The accuracy of the method is demonstrated via direct comparison to standard DFT codes.