Wien2wannier: From linearized augmented plane waves to maximally localized Wannier functions

By J. Kuneš, Ryotaro Arita, P. Wissgott, Alessandro Toschi, H. Ikeda, K. Held. Computer Physics Communications, 2010

370 citations recorded by the source corpus.

Abstract We present an implementation of an interface between the full-potential linearized augmented plane wave package Wien2k and the wannier90 code for the construction of maximally localized Wannier functions. The FORTRAN code and a documentation is made available and results are discussed for SrVO 3 , Sr 2 IrO 4 (including spin–orbit coupling), LaFeAsO, and FeSb 2 .

Subfields: Condensed Matter Physics, Electronic, Optical and Magnetic Materials, Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/f5a8982418a5dc7bfb4ba626c973d1d626b6ff19

How researchers see this paper

The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.

In Condensed Matter Physics

In Electronic, Optical and Magnetic Materials

In Materials Chemistry

Citations in the corpus

Maximally-localized Wannier Functions: Theory and Applications (2011, methodology): “The widespread adoption of this approach is reflected in the fact that it has been incorporated as a feature into a large 56 number of modern first-principles electronic-structure code packages including Quantum ESPRESSO (Giannozzi et al., 2009), Abinit (Gonze et al., 2009), FLEUR (Freimuth et al., ”
High-Resolution Photoemission on Sr2RuO4 Reveals Correlation-Enhanced Effective Spin-Orbit Coupling and Dominantly Local Self-Energies (2018, methodology): “These Wannier orbitals are obtained on a 10 × 10 × 10 k grid based on a non-SOC DFT calculation using WIEN2k [92] with the GGA-PBE functional [93], wien2wannier [94], and Wannier90 [95].”