Journal article icon

Journal article

wannier90: A tool for obtaining maximally-localised Wannier functions

Abstract:

We present wannier90, a program for calculating maximally-localised Wannier functions (MLWF) from a set of Bloch energy bands that may or may not be attached to or mixed with other bands. The formalism works by minimising the total spread of the MLWF in real space. This is done in the space of unitary matrices that describe rotations of the Bloch bands at each k-point. As a result, wannier90 is independent of the basis set used in the underlying calculation to obtain the Bloch states. Therefo...

Expand abstract
Publication status:
Published

Actions


Access Document


Publisher copy:
10.1016/j.cpc.2007.11.016

Authors


Mostofi, AA More by this author
Vanderbilt, D More by this author
Expand authors...
Journal:
COMPUTER PHYSICS COMMUNICATIONS
Volume:
178
Issue:
9
Pages:
685-699
Publication date:
2008-05-01
DOI:
ISSN:
0010-4655
URN:
uuid:554c3553-c2e7-473c-95eb-c68eb4918aa5
Source identifiers:
175608
Local pid:
pubs:175608

Terms of use


Metrics



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

TO TOP