Symmetry-adapted Wannier functions in the maximal localization procedure
(2013) In Physical Review B (Condensed Matter and Materials Physics) 87(23).- Abstract
- A procedure to construct symmetry-adapted Wannier functions in the framework of the maximally localized Wannier function approach [Marzari and Vanderbilt, Phys. Rev. B 56, 12847 (1997); Souza, Marzari, and Vanderbilt, ibid. 65, 035109 (2001)] is presented. In this scheme, the minimization of the spread functional of the Wannier functions is performed with constraints that are derived from symmetry properties of the specified set of the Wannier functions and the Bloch functions used to construct them, therefore one can obtain a solution that does not necessarily yield the global minimum of the spread functional. As a test of this approach, results of atom-centered Wannier functions for GaAs and Cu are presented.
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/3987383
- author
- Sakuma, Rei LU
- organization
- publishing date
- 2013
- type
- Contribution to journal
- publication status
- published
- subject
- in
- Physical Review B (Condensed Matter and Materials Physics)
- volume
- 87
- issue
- 23
- article number
- 235109
- publisher
- American Physical Society
- external identifiers
-
- wos:000320164900002
- scopus:84879020926
- ISSN
- 1098-0121
- DOI
- 10.1103/PhysRevB.87.235109
- language
- English
- LU publication?
- yes
- id
- 5d98dc8c-887f-4931-821d-47114a2ae38d (old id 3987383)
- date added to LUP
- 2016-04-01 13:48:24
- date last changed
- 2022-01-27 21:10:34
@article{5d98dc8c-887f-4931-821d-47114a2ae38d, abstract = {{A procedure to construct symmetry-adapted Wannier functions in the framework of the maximally localized Wannier function approach [Marzari and Vanderbilt, Phys. Rev. B 56, 12847 (1997); Souza, Marzari, and Vanderbilt, ibid. 65, 035109 (2001)] is presented. In this scheme, the minimization of the spread functional of the Wannier functions is performed with constraints that are derived from symmetry properties of the specified set of the Wannier functions and the Bloch functions used to construct them, therefore one can obtain a solution that does not necessarily yield the global minimum of the spread functional. As a test of this approach, results of atom-centered Wannier functions for GaAs and Cu are presented.}}, author = {{Sakuma, Rei}}, issn = {{1098-0121}}, language = {{eng}}, number = {{23}}, publisher = {{American Physical Society}}, series = {{Physical Review B (Condensed Matter and Materials Physics)}}, title = {{Symmetry-adapted Wannier functions in the maximal localization procedure}}, url = {{http://dx.doi.org/10.1103/PhysRevB.87.235109}}, doi = {{10.1103/PhysRevB.87.235109}}, volume = {{87}}, year = {{2013}}, }