\texttt{Wien2wannier}: from linearized augmented plane waves to maximally localized Wannier functions

DOI10.1016/J.CPC.2010.08.005zbMATH Open1219.81272arXiv1004.3934OpenAlexW2030927504MaRDI QIDQ548953FDOQ548953

Hiroaki Ikeda, K. Held, P. Wissgott, A. Toschi, Ryotaro Arita, J. Kuneš

Publication date: 30 June 2011

Published in: Computer Physics Communications (Search for Journal in Brave)

Abstract: We present an implementaion of 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${}_2$.

Full work available at URL: https://arxiv.org/abs/1004.3934

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zbMATH Keywords

density functional theoryelectronic structureaugmented plane wavesWannier functions\texttt{wannier90}\texttt{Wien2k}

Mathematics Subject Classification ID

Variational principles of physics (49S05) Computational methods for problems pertaining to quantum theory (81-08) Molecular physics (81V55)

Cites Work

• Wannier90: A tool for obtaining maximally-localised Wannier functions
• Electronic Structure

Cited In (9)

• Software implementation for calculating Chern and \(\mathbb{Z}_2\) topological invariants of crystalline solids with WIEN2k all-electron density functional package
• An updated version of wannier90: a tool for obtaining maximally-localised Wannier functions
• woptic: Optical conductivity with Wannier functions and adaptive k-mesh refinement
• Electronic structure calculations of solids using the WIEN2k package for material sciences
• Wannier90: A tool for obtaining maximally-localised Wannier functions
• A projector augmented wave (PAW) code for electronic structure calculations. I: Atompaw for generating atom-centered functions
• An implementation of the atoms in molecules theory to the FPLAPW method
• Perturbation approach to \textit{ab initio} effective mass calculations
• Spin -- orbit coupling, minimal model and potential Cooper-pairing from repulsion in BiS\(_2\)-superconductors

Uses Software

• Wannier90
• WIEN2k
• Wien2wannier
• XCrySDen

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