Journal article icon

Journal article

Optimally localized Wannier functions within the Vanderbilt ultrasoft pseudo-potential formalism

Abstract:

We generalize the approach proposed by Silvestrelli et al. (Solid State Commun., 107 (1998) 7; Phys. Rev. B, 59 (1999) 9703) for the calculation of the optimally localized Wannier functions (OLWF) in the Γ-point approximation to the non-norm-conserving ultrasoft pseudo-potential scheme devised by Vanderbilt. The scheme described in this paper can be easily implemented in conventional ab initio band-structure codes whenever a plane-wave basis set is employed, e.g. in density functional theory ...

Expand abstract
Publication status:
Published

Actions


Access Document


Authors


More by this author
Institution:
University of Oxford
Division:
MPLS
Department:
Materials
Role:
Author
Journal:
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM More from this journal
Volume:
544
Issue:
1-3
Pages:
49-60
Publication date:
2001-07-02
DOI:
ISSN:
0166-1280
Language:
English
Keywords:
Pubs id:
pubs:369778
UUID:
uuid:fc40e841-79ae-4a05-b49f-b3f96741c090
Local pid:
pubs:369778
Source identifiers:
369778
Deposit date:
2013-11-16

Terms of use


Views and Downloads






If you are the owner of this record, you can report an update to it here: Report update to this record

TO TOP