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

DOI10.1016/J.CPC.2010.08.005MaRDI QIDQ548953zbMATH OpenOpenAlexFDO

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

Publication date 30 June 2011

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

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

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)

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${}_2$.

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Cites work

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

Cited in

(15)

• 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
• \textsc{BoltzWann}: a code for the evaluation of thermoelectric and electronic transport properties with a maximally-localized Wannier functions basis
• Elimination of the linearization error and improved basis-set convergence within the FLAPW method
• WannSymm: a symmetry analysis code for Wannier orbitals
• ATAT{\@}WIEN2k: an interface for cluster expansion based on the linearized augmented planewave method
• woptic: Optical conductivity with Wannier functions and adaptive k-mesh refinement
• EPW: a program for calculating the electron-phonon coupling using maximally localized Wannier functions
• 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
• Construction of maximally-localized Wannier functions using crystal symmetry
• Spin -- orbit coupling, minimal model and potential Cooper-pairing from repulsion in BiS\(_2\)-superconductors

Describes a project that uses

Uses Software

• XCrySDen
• Wien2wannier
• WIEN2k
• Wannier90

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