articleJournal of Physics Condensed MatterOct 28, 2019HYBRID OA

Wannier90 as a community code: new features and applications

GPGiovanni PizziVVValerio VitaleRARyotaro AritaSBStefan BlügelFFFrank Freimuth

École Polytechnique Fédérale de Lausanne · University of Cambridge · +25 more institutions

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Abstract

Wannier90 is an open-source computer program for calculating maximally-localised Wannier functions (MLWFs) from a set of Bloch states. It is interfaced to many widely used electronic-structure codes thanks to its independence from the basis sets representing these Bloch states. In the past few years the development of Wannier90 has transitioned to a community-driven model; this has resulted in a number of new developments that have been recently released in Wannier90 v3.0. In this article we describe these new functionalities, that include the implementation of new features for wannierisation and disentanglement (symmetry-adapted Wannier functions, selectively-localised Wannier functions, selected columns of…

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Authors

31
  • GP
    Giovanni PizziCorresponding

    École Polytechnique Fédérale de Lausanne

  • VV
    Valerio Vitale

    University of Cambridge, Thomas Young Centre, Imperial College London

  • RA
    Ryotaro Arita

    RIKEN Center for Emergent Matter Science, The University of Tokyo

  • SB
    Stefan Blügel

    Forschungszentrum Jülich

  • FF
    Frank Freimuth

    Forschungszentrum Jülich

Topics & keywords

Topics
Keywords
  • Wannier function
  • Brillouin zone
  • Bridging (networking)
  • Usability
  • Software
  • Automation
  • Pseudopotential
  • Independence (probability theory)
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