Tutorial

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Electronic Structure at the Cutting Edge with Elk

  • Beginning: Sep 3, 2018
  • End: Sep 7, 2018
  • Location: Max-Planck-Institut für Mikrostrukturphysik, Weinberg 2, 06120 Halle (Saale)
  • Room: MPI Lecture Hall
  • Host: Max-Planck-Institut für Mikrostrukturphysik
  • Contact: sangeeta.sharma@mpi-halle.mpg.de

The highly efficient nature of the Kohn-Sham equations within density functional theory (DFT), and ever-increasing computer power has made electronic structure of complex systems easily accessible. DFT codes are routinely used for materials search and design, before performing actual expensive experiments. A reliable theory of ground-state properties is thus a key requirement for tailoring future materials and this in turn requires highly accurate numerical codes. There are several computer codes capable of calculating ground-state or excited state properties, but only a few of them are of the highly accurate all-electron kind, which treat all the electrons in the solid on the same footing. Codes which use an all-electron basis, like augmented plane waves (APW), are the most accurate in use today and although more complicated for development, users can be assured of precise results, free from anomalies arising from the use of approximations like pseudo-potentials (Kurt Lejaeghere et al., Science 351, 6280 (2016)).

Elk is an all-electron full-potential linearized augmented-plane wave (FP-LAPW) code with many advanced features, and which has been in development now for 15 years. It is released under the GNU General Public License. This workshop will bring together the main authors of the code and experts in the field of (time-dependent) density functional theory and many-body techniques. We plan to  train new users and developers in both the fundamental physics, the practical aspects of running and new developments in the Elk code.

Invited Speakers

K. Burke (USA)
A. Cangi (USA)
J. K. Dewhurst (Germany)
P. Elliott (Germany)
M. Fechner (UK)
E. K. U. Gross (Germany)
L. Kronik (Israel)
J. Flores Livas (Switzerland)
L. Nordstrom (Sweden)
A. Sanna (Germany)
S. Sharma (Germany)
D. Singh (USA)