+@Article{zirkelbach15,
+ title = "Large-scale atomic effective pseudopotential program
+ including an efficient spin-orbit coupling treatment in
+ real space",
+ author = "F. Zirkelbach and P.-Y. Prodhomme and Peng Han and R.
+ Cherian and G. Bester",
+ journal = "Phys. Rev. B",
+ volume = "91",
+ issue = "7",
+ pages = "075119",
+ numpages = "16",
+ year = "2015",
+ month = feb,
+ publisher = "American Physical Society",
+ doi = "10.1103/PhysRevB.91.075119",
+ URL = "http://link.aps.org/doi/10.1103/PhysRevB.91.075119",
+ 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.",
+}
+