Wannier90: A tool for obtaining maximally-localised Wannier functions

DOI10.1016/J.CPC.2007.11.016zbMATH Open1196.81033arXiv0708.0650OpenAlexW2121624572MaRDI QIDQ710261FDOQ710261

David Vanderbilt, Arash A. Mostofi, Young-Su Lee, Nicola Marzari, Ivo Souza, Jonathan R. Yates

Publication date: 18 October 2010

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

Abstract: We present Wannier90, a program for calculating maximally-localised Wannier functions (MLWF) from a set of Bloch energy bands that may or may not be attached to or mixed with other bands. The formalism works by minimising the total spread of the MLWF in real space. This done in the space of unitary matrices that describe rotations of the Bloch bands at each k-point. As a result, Wannier90 is independent of the basis set used in the underlying calculation to obtain the Bloch states. Therefore, it may be interfaced straightforwardly to any electronic structure code. The locality of MLWF can be exploited to compute band-structure, density of states and Fermi surfaces at modest computational cost. Furthermore, Wannier90 is able to output MLWF for visualisation and other post-processing purposes. Wannier functions are already used in a wide variety of applications. These include analysis of chemical bonding in real space; calculation of dielectric properties via the modern theory of polarisation; and as an accurate and minimal basis set in the construction of model Hamiltonians for large-scale systems, in linear-scaling quantum Monte Carlo calculations, and for efficient computation of material properties, such as the anomalous Hall coefficient. Wannier90 is freely available under the GNU General Public License from http://www.wannier.org/

Full work available at URL: https://arxiv.org/abs/0708.0650

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zbMATH Keywords

density-functional theoryelectronic structure\texttt{wannier90}wannier function

Mathematics Subject Classification ID

Monte Carlo methods (65C05) Software, source code, etc. for problems pertaining to quantum theory (81-04)

Cites Work

• Title not available (Why is that?)
• Title not available (Why is that?)
• Simplified LCAO Method for the Periodic Potential Problem

Cited In (29)

• Compression of Wannier functions into Gaussian-type orbitals
• \textsc{epi}\(q\): an open-source software for the calculation of electron-phonon interaction related properties
• Computing Localized Representations of the Kohn--Sham Subspace Via Randomization and Refinement
• Automatic, high-order, and adaptive algorithms for Brillouin zone integration
• A Sparse Decomposition of Low Rank Symmetric Positive Semidefinite Matrices
• MagneticTB: a package for tight-binding model of magnetic and non-magnetic materials
• PYATB: an efficient python package for electronic structure calculations using ab initio tight-binding model
• Interface tool from Wannier90 to RESPACK: \texttt{wan2respack}
• RESPACK: an \textit{ab initio} tool for derivation of effective low-energy model of material
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• Helmholtz Fermi surface harmonics: an efficient approach for treating anisotropic problems involving Fermi surface integrals
• \texttt{Wien2wannier}: from linearized augmented plane waves to maximally localized Wannier functions
• \textsc{BoltzWann}: a code for the evaluation of thermoelectric and electronic transport properties with a maximally-localized Wannier functions basis
• Bound States In and Out of the Continuum in Nanoribbons with Wider Sections: A Novel Algorithm based on the Recursive S‐Matrix Method
• Wannier90
• Realization of Z₂ Topological Metal in Single‐Crystalline Nickel Deficient NiV₂Se₄
• woptic: Optical conductivity with Wannier functions and adaptive k-mesh refinement
• Understanding the Band Engineering in Mg₂Si‐Based Systems from Wannier‐Orbital Analysis
• Localised Wannier functions in metallic systems
• Disentanglement via Entanglement: A Unified Method for Wannier Localization
• On Parseval frames of exponentially decaying composite Wannier functions
• A non-iterative method for vertex corrections of the Kubo formula for electric conductivity
• \texttt{WannierTools}: an open-source software package for novel topological materials
• Mathematical methods in quantum chemistry. Abstracts from the workshop held March 18--24, 2018
• Construction of maximally-localized Wannier functions using crystal symmetry
• Variational Formulation for Wannier Functions with Entangled Band Structure
• Spin -- orbit coupling, minimal model and potential Cooper-pairing from repulsion in BiS\(_2\)-superconductors
• ComDMFT: a massively parallel computer package for the electronic structure of correlated-electron systems
• WanTiBEXOS: a Wannier based tight binding code for electronic band structure, excitonic and optoelectronic properties of solids

Uses Software

• ABINIT
• XCrySDen

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