Wannier-function software ecosystem for materials simulations
The description of the electronic structure in terms of extended Bloch states has made it possible to understand and calculate many properties in condensed-matter physics. However, understanding and insight often require a local description, and Wannier functions provide an exact and insightful map of extended reciprocal-space Bloch states into localized real-space orbitals. Applications range far and wide, from ultra-accurate integrations to topological invariants, and their widespread uptake by the electronic-structure community has resulted in a growing and interoperable ecosystem of methods and associated software tools. This review provides a description of this ecosystem that has now become a major instrument for the electronic-structure community in its pursuit of understanding, discovering, and designing materials.
Authors
- Nicola Marzari (ORCID: https://orcid.org/0000-0002-9764-0199)
- Elena R. Margine (ORCID: https://orcid.org/0000-0002-5573-9940)
- Jonathan R. Yates (ORCID: https://orcid.org/0000-0002-1896-0101)
- Giovanni Pizzi (ORCID: https://orcid.org/0000-0002-3583-4377)
- Arash A. Mostofi (ORCID: https://orcid.org/0000-0002-6883-8278)
- Ivo Souza (ORCID: https://orcid.org/0000-0001-9901-5058)
- Stepan S. Tsirkin (ORCID: https://orcid.org/0000-0001-5064-0485)
- Antimo Marrazzo (ORCID: https://orcid.org/0000-0003-2053-9962)
- Junfeng Qiao (ORCID: https://orcid.org/0000-0003-3728-0109)
- Sophie Beck (ORCID: https://orcid.org/0000-0002-9336-6065)
Institutions
- Ikerbasque (ES)
- Binghamton University (US)
- Scuola Internazionale Superiore di Studi Avanzati (IT)
- University of Trieste (IT)
- University of the Basque Country (ES)
- Paul Scherrer Institute (CH)
- University of Oxford (GB)
- Material Physics Center (ES)
- Flatiron Health (United States) (US)
- Flatiron Institute (US)
- Imperial College London (GB)
- École Polytechnique Fédérale de Lausanne (CH)
Publication Details
- Journal
- Reviews of Modern Physics
- Published
- 2024-12-23
- DOI
- https://doi.org/10.1103/revmodphys.96.045008
- Citations
- 20
- Primary Topic
- Graphene research and applications
- Type
- article
- Field-Weighted Citation Impact
- 2.34
Funders
- National Science Foundation
- Simons Foundation
- European Commission
- European Science Foundation
- Schweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung
- Eusko Jaurlaritza
- Thomas Young Centre
- Board of the Swiss Federal Institutes of Technology
- Agencia Estatal de Investigación