Logo del repository
  1. Home
 
Opzioni

Wannier90 as a community code: New features and applications

Pizzi G.
•
Vitale V.
•
Arita R.
altro
Yates J. R.
2020
  • journal article

Periodico
JOURNAL OF PHYSICS. CONDENSED MATTER
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 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.
DOI
10.1088/1361-648X/ab51ff
WOS
WOS:000520450700001
Archivio
http://hdl.handle.net/11368/2988408
info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85079748967
https://iopscience.iop.org/article/10.1088/1361-648X/ab51ff
Diritti
open access
license:creative commons
license uri:http://creativecommons.org/licenses/by/4.0/
FVG url
https://arts.units.it/bitstream/11368/2988408/1/Pizzi_2020_J._Phys.3A_Condens._Matter_32_165902.pdf
Soggetti
  • Wannier function

  • band structure interp...

  • local orbital

  • real-space method

  • electronic structure

  • Wannier orbital

  • density-functional th...

Web of Science© citazioni
818
Data di acquisizione
Mar 10, 2024
google-scholar
Get Involved!
  • Source Code
  • Documentation
  • Slack Channel
Make it your own

DSpace-CRIS can be extensively configured to meet your needs. Decide which information need to be collected and available with fine-grained security. Start updating the theme to match your nstitution's web identity.

Need professional help?

The original creators of DSpace-CRIS at 4Science can take your project to the next level, get in touch!

Realizzato con Software DSpace-CRIS - Estensione mantenuta e ottimizzata da 4Science

  • Impostazioni dei cookie
  • Informativa sulla privacy
  • Accordo con l'utente finale
  • Invia il tuo Feedback