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research article

Wannier90 as a community code: new features and applications

Pizzi, Giovanni  
•
Vitale, Valerio
•
Arita, Ryotaro
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April 17, 2020
Journal of Physics: Condensed Matter

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 the density matrix) and the ability to calculate new properties (shift currents and Berry-curvature dipole, and a new interface to many-body perturbation theory); performance improvements, including parallelisation of the core code; enhancements in functionality (support for spinor-valued Wannier functions, more accurate methods to interpolate quantities in the Brillouin zone); improved usability (improved plotting routines, integration with high-throughput automation frameworks), as well as the implementation of modern software engineering practices (unit testing, continuous integration, and automatic source-code documentation). These new features, capabilities, and code development model aim to further sustain and expand the community uptake and range of applicability, that nowadays spans complex and accurate dielectric, electronic, magnetic, optical, topological and transport properties of materials.

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Type
research article
DOI
10.1088/1361-648X/ab51ff
Web of Science ID

WOS:000520450700001

Author(s)
Pizzi, Giovanni  
Vitale, Valerio
Arita, Ryotaro
Bluegel, Stefan
Freimuth, Frank
Geranton, Guillaume
Gibertini, Marco  
Gresch, Dominik
Johnson, Charles
Koretsune, Takashi
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Date Issued

2020-04-17

Published in
Journal of Physics: Condensed Matter
Volume

32

Issue

16

Article Number

165902

Subjects

Physics, Condensed Matter

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Physics

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wannier functions

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band structure interpolation

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local orbitals

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real-space methods

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electronic structure

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wannier orbitals

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density-functional theory

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total-energy calculations

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spin polarization

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pseudopotentials

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semiconductors

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construction

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electrons

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dynamics

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crystal

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fields

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tool

Note

Original content from this work may be used under the terms of the Creative Commons Attribution 3.0 licence.

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
C3MP  
THEOS  
Available on Infoscience
April 3, 2020
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/167930
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