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

et al.

Detalles Bibliográficos
Autores: Mostofi, Arash A., Yates, Jonathan R., Souza, Ivo, Marzari, Nicola
Tipo de recurso: artículo
Estado:Versión aceptada para publicación
Fecha de publicación:2014
País:España
Institución:Consejo Superior de Investigaciones Científicas (CSIC)
Repositorio:DIGITAL.CSIC. Repositorio Institucional del CSIC
OAI Identifier:oai:digital.csic.es:10261/136867
Acceso en línea:http://hdl.handle.net/10261/136867
Access Level:acceso abierto
Palabra clave:Electronic structure
Density functional theory
Maximally-localised Wannier function
id ES_266cb1ededc6ff92d2c81ef0e669ea50
oai_identifier_str oai:digital.csic.es:10261/136867
network_acronym_str ES
network_name_str España
repository_id_str
spelling An updated version of wannier90: A tool for obtaining maximally-localised Wannier functionsMostofi, Arash A.Yates, Jonathan R.Souza, IvoMarzari, NicolaElectronic structureDensity functional theoryMaximally-localised Wannier functionet al.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, it may be interfaced straightforwardly to any electronic structure code. The locality of MLWFs can be exploited to compute band-structure, density of states and Fermi surfaces at modest computational cost. Furthermore, wannier90 is able to output MLWFs for visualisation and other post-processing purposes. Wannier functions are already used in a wide variety of applications. These include analysis of chemical bonding in real space; calculation of dielectric properties via the modern theory of polarisation; and as an accurate and minimal basis set in the construction of model Hamiltonians for large-scale systems, in linear-scaling quantum Monte Carlo calculations, and for efficient computation of material properties, such as the anomalous Hall coefficient. We present here an updated version of wannier90, wannier90 2.0, including minor bug fixes and parallel (MPI) execution for band-structure interpolation and the calculation of properties such as density of states, Berry curvature and orbital magnetisation. wannier90 is freely available under the GNU General Public License from http://www.wannier.org/.Peer ReviewedElsevierConsejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]2016201620142016info:eu-repo/semantics/articlehttp://purl.org/coar/resource_type/c_6501Postprintinfo:eu-repo/semantics/acceptedVersionhttp://hdl.handle.net/10261/136867reponame:DIGITAL.CSIC. Repositorio Institucional del CSICinstname:Consejo Superior de Investigaciones Científicas (CSIC)Ingléshttp://dx.doi.org/10.1016/j.cpc.2014.05.003Síinfo:eu-repo/semantics/openAccessoai:digital.csic.es:10261/1368672026-05-22T06:33:51Z
dc.title.none.fl_str_mv An updated version of wannier90: A tool for obtaining maximally-localised Wannier functions
title An updated version of wannier90: A tool for obtaining maximally-localised Wannier functions
spellingShingle An updated version of wannier90: A tool for obtaining maximally-localised Wannier functions
Mostofi, Arash A.
Electronic structure
Density functional theory
Maximally-localised Wannier function
title_short An updated version of wannier90: A tool for obtaining maximally-localised Wannier functions
title_full An updated version of wannier90: A tool for obtaining maximally-localised Wannier functions
title_fullStr An updated version of wannier90: A tool for obtaining maximally-localised Wannier functions
title_full_unstemmed An updated version of wannier90: A tool for obtaining maximally-localised Wannier functions
title_sort An updated version of wannier90: A tool for obtaining maximally-localised Wannier functions
dc.creator.none.fl_str_mv Mostofi, Arash A.
Yates, Jonathan R.
Souza, Ivo
Marzari, Nicola
author Mostofi, Arash A.
author_facet Mostofi, Arash A.
Yates, Jonathan R.
Souza, Ivo
Marzari, Nicola
author_role author
author2 Yates, Jonathan R.
Souza, Ivo
Marzari, Nicola
author2_role author
author
author
dc.contributor.none.fl_str_mv Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]
dc.subject.none.fl_str_mv Electronic structure
Density functional theory
Maximally-localised Wannier function
topic Electronic structure
Density functional theory
Maximally-localised Wannier function
description et al.
publishDate 2014
dc.date.none.fl_str_mv 2014
2016
2016
2016
dc.type.none.fl_str_mv info:eu-repo/semantics/article
http://purl.org/coar/resource_type/c_6501
Postprint
info:eu-repo/semantics/acceptedVersion
format article
status_str acceptedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/10261/136867
url http://hdl.handle.net/10261/136867
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv http://dx.doi.org/10.1016/j.cpc.2014.05.003
Sí
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.publisher.none.fl_str_mv Elsevier
publisher.none.fl_str_mv Elsevier
dc.source.none.fl_str_mv reponame:DIGITAL.CSIC. Repositorio Institucional del CSIC
instname:Consejo Superior de Investigaciones Científicas (CSIC)
instname_str Consejo Superior de Investigaciones Científicas (CSIC)
reponame_str DIGITAL.CSIC. Repositorio Institucional del CSIC
collection DIGITAL.CSIC. Repositorio Institucional del CSIC
repository.name.fl_str_mv
repository.mail.fl_str_mv
_version_ 1869404821047476224
score 15.812429

Similares en LA Referencia