From: Frank Zirkelbach Date: Mon, 20 Jan 2014 12:01:03 +0000 (+0100) Subject: added latepp paper which hopefully is submitted soon X-Git-Url: https://hackdaworld.org/gitweb/?a=commitdiff_plain;h=e032b810c306e7b1080a91d45542f1f3b16c644d;p=lectures%2Flatex.git added latepp paper which hopefully is submitted soon --- diff --git a/bibdb/bibdb.bib b/bibdb/bibdb.bib index 9963574..86e4617 100644 --- a/bibdb/bibdb.bib +++ b/bibdb/bibdb.bib @@ -1639,6 +1639,42 @@ Co. KGaA, Weinheim)", } +@Article{zirkelbach14, + author = "F. Zirkelbach and P.-Y. Prodhomme and P. Han and R. + Cherian and G. Bester", + title = "Large-scale Atomic Effective Pseudopotential Program + ({LATEPP}) including an efficient spin-orbit coupling + treatment in real space", + journal = "to be published", + year = "2014", + abstract = "Within the scheme of the {\em Large-scale Atomic + Effective Pseudopotential Program}, the Schr{\"o}dinger + equation of an electronic system is solved within an + effective single-particle approach. Although not + limited to, it focuses on the recently introduced + atomic effective pseudopotentials derived from screened + local effective crystal potentials as obtained from + self-consistent density functional theory calculations. + Plane waves are used to expand the wavefunctions. The + problem can be solved in both, real and reciprocal + space. Using atomic effective pseudopotentials, a + self-consistency cycle is not required, which + drastically reduces the computational effort. + Furthermore, without having to find a self-consistent + solution, which would require the determination of all + eigenstates, iterative solvers can be used to focus + only on a few eigenstates in the vicinity of a + reference energy, e.g.\ around the band gap of a + semiconductor. Hence, this approach is particularly + well suited for theoretical investigations of the + electronic structure of semiconductor nanostructures + consisting of up to several thousands of atoms. + Moreover, a novel and efficient real space treatment of + spin-orbit coupling within the pseudopotential + framework is proposed in this work allowing for a fully + relativistic description.", +} + @Article{lindner95, author = "J. K. N. Lindner and A. Frohnwieser and B. Rauschenbach and B. Stritzker",