Skip to main content

Lund University Publications

LUND UNIVERSITY LIBRARIES

Symmetry-adapted Wannier functions in the maximal localization procedure

Sakuma, Rei LU (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:
author
organization
publishing date
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}},
}