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TT: Fachverband Tiefe Temperaturen

TT 44: Poster Session Correlated Electrons

TT 44.85: Poster

Donnerstag, 17. März 2011, 10:00–13:00, P1

Wien2wannier: From linearized augmented plane waves to maximally localized Wannier functions — Philipp Wissgott¹, Jan Kuneš², •Alessandro Toschi¹, Ryotaro Arita³, and Karsten Held¹ — ¹Institute for Solid State Physics, Vienna University of Technology, Austria — ²Institute of Physics, Academy of Sciences of the Czech Republic, Prague, Czech Republic — ³Department of Applied Physics, University of Tokyo, Japan

We present an interface between the full-potential linearized augmented plane wave package wien2k[1] and the wannier90[2] code for the construction of maximally localized Wannier functions (MLWF). The interface wien2wannier (w2w)[3] computes the necessary input data for the use of wannier90 starting from a wien2k .vector file. Scripts and FORTRAN90 programs to simplify the workflow are also provided. The original wannier90 program has been adapted to return the Hamiltonian in the basis of the Wannier orbitals and other useful data. As an application of w2w, we consider[3] two examples: SrVO₃ and FeSb₂. The latter material has a very complicated bandstructure. Here, the use of a basis set of Wannier functions allows for a deeper understanding and a for the proper input of codes for strongly correlated materials, such as LDA+DMFT.

[1] P. Blaha, et al., Vienna University of Technology, Austria, 2001.

[2]A. A. Mostofi, et al. Comput. Phys. Commun. 178, 685 (2008); www.wannier.org.

[3] Jan Kuneš, et al. , Comp. Phys. Comm. 181 1888 (2010).