From: Frank Zirkelbach <f.zirkelbach@fkf.mpg.de>
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/cgi-bin/gitweb.cgi?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",