Dresden 2017 – scientific programme

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O: Fachverband Oberflächenphysik

O 78: Electronic Structure Theory: New Concepts and Developments in Density Functional Theory and Beyond - V

O 78.11: Talk

Wednesday, March 22, 2017, 17:30–17:45, GER 38

Band structure interpolation via maximally localized Wannier functions implemented in LAPW+lo basis — •Sebastian Tillack, Andris Gulans, and Claudia Draxl — Institut für Physik, Humboldt-Universität zu Berlin, 12489 Berlin

The band structure is one of the most fundamental quantities of any solid that carries a lot of information about the material’s properties. Obtaining a smooth dispersion from density-functional theory (DFT) and especially from the GW approximation of many-body perturbation theory may be very expensive. To this extent, we have implemented a method for generating maximally localized Wannier functions (WF) [1] from Kohn-Sham wavefunctions in the full-potential all-electron code exciting [2] using a (linearized) augmented plane-waves plus local-orbitals basis. These WF are used for interpolating wavefunctions and corresponding eigenenergies for arbitrary k-points in a computationally cheap post-processing step. The interpolated Kohn-Sham and GW bands of conventional and two-dimensional semiconductors and insulators are also used as an input to calculations of optical-excitation spectra.

 N. Marzari and D. Vanderbilt, Phys. Rev. B 56, 12847 (1997)
 A. Gulans, et al. J. Phys.: Condens. Matter 26, 363202 (2014)