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An updated version of wannier90: A tool for obtaining maximally-localised Wannier functions

Abstract:

wannier90  is a program for calculating maximally-localised Wannier functions (MLWFs) 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 MLWFs 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. Therefore, i...

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Publication status:
Published

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Publisher copy:
10.1016/j.cpc.2014.05.003

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Journal:
COMPUTER PHYSICS COMMUNICATIONS
Volume:
185
Issue:
8
Pages:
2309-2310
Publication date:
2014-08-05
DOI:
ISSN:
0010-4655
URN:
uuid:edefbfb9-b3cd-49ed-8c49-919e91f8a7a2
Source identifiers:
466732
Local pid:
pubs:466732

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