Show simple item record

dc.contributor.authorPizzi, Giovanni
dc.contributor.authorVitale, Valerio
dc.contributor.authorArita, Ryotaro
dc.contributor.authorBlügel, Stefan
dc.contributor.authorFreimuth, Frank
dc.contributor.authorGéranton, Guillaume
dc.contributor.authorGibertini, Marco
dc.contributor.authorGresch, Dominik
dc.contributor.authorJohnson, Charles
dc.contributor.authorKoretsune, Takashi
dc.contributor.authorIbañez-Azpiroz, Julen
dc.contributor.authorLee, Hyungjun
dc.contributor.authorLihm, Jae-Mo
dc.contributor.authorMarchand, Daniel
dc.contributor.authorMarrazzo, Antimo
dc.contributor.authorMokrousov, Yuriy
dc.contributor.authorMustafa, Jamal I
dc.contributor.authorNohara, Yoshiro
dc.contributor.authorNomura, Yusuke
dc.contributor.authorPaulatto, Lorenzo
dc.contributor.authorPoncé, Samuel
dc.contributor.authorPonweiser, Thomas
dc.contributor.authorQiao, Junfeng
dc.contributor.authorThöle, Florian
dc.contributor.authorTsirkin, Stepan S
dc.contributor.authorWierzbowska, Małgorzata
dc.contributor.authorMarzari, Nicola
dc.contributor.authorVanderbilt, David
dc.contributor.authorSouza, Ivo
dc.contributor.authorMostofi, Arash A
dc.contributor.authorYates, Jonathan R
dc.date.accessioned2020-01-23T08:36:33Z
dc.date.available2020-01-23T08:36:33Z
dc.date.issued2020-01-23
dc.date.submitted2019-07-23
dc.identifier.issn0953-8984
dc.identifier.othercmab51ff
dc.identifier.otherab51ff
dc.identifier.otherjpcm-114705.r1
dc.identifier.urihttps://www.repository.cam.ac.uk/handle/1810/301189
dc.description.abstractAbstract: Wannier90 is an open-source computer program for calculating maximally-localised Wannier functions (MLWFs) from a set of Bloch states. It is interfaced to many widely used electronic-structure codes thanks to its independence from the basis sets representing these Bloch states. In the past few years the development of Wannier90 has transitioned to a community-driven model; this has resulted in a number of new developments that have been recently released in Wannier90 v3.0. In this article we describe these new functionalities, that include the implementation of new features for wannierisation and disentanglement (symmetry-adapted Wannier functions, selectively-localised Wannier functions, selected columns of the density matrix) and the ability to calculate new properties (shift currents and Berry-curvature dipole, and a new interface to many-body perturbation theory); performance improvements, including parallelisation of the core code; enhancements in functionality (support for spinor-valued Wannier functions, more accurate methods to interpolate quantities in the Brillouin zone); improved usability (improved plotting routines, integration with high-throughput automation frameworks), as well as the implementation of modern software engineering practices (unit testing, continuous integration, and automatic source-code documentation). These new features, capabilities, and code development model aim to further sustain and expand the community uptake and range of applicability, that nowadays spans complex and accurate dielectric, electronic, magnetic, optical, topological and transport properties of materials.
dc.languageen
dc.rightsAttribution 3.0 Unported (CC BY 3.0)en
dc.rights.urihttps://creativecommons.org/licenses/by/3.0/en
dc.subjectPaper
dc.subjectComputational and experimental methods
dc.subjectWannier functions
dc.subjectband structure interpolation
dc.subjectlocal orbitals
dc.subjectreal-space methods
dc.subjectelectronic structure
dc.subjectWannier orbitals
dc.subjectdensity-functional theory
dc.titleWannier90 as a community code: new features and applications
dc.typeArticle
dc.date.updated2020-01-23T08:36:33Z
dc.identifier.doi10.17863/CAM.48267
dcterms.dateAccepted2019-10-28
rioxxterms.versionofrecord10.1088/1361-648x/ab51ff
rioxxterms.versionVoR
rioxxterms.licenseref.urihttp://creativecommons.org/licenses/by/3.0/
dc.contributor.orcidPizzi, Giovanni [0000-0002-3583-4377]
dc.contributor.orcidVitale, Valerio [0000-0003-2714-8585]
dc.contributor.orcidArita, Ryotaro [0000-0001-5725-072X]
dc.contributor.orcidBlügel, Stefan [0000-0001-9987-4733]
dc.contributor.orcidFreimuth, Frank [0000-0001-6193-5991]
dc.contributor.orcidGéranton, Guillaume [0000-0003-2474-8411]
dc.contributor.orcidGibertini, Marco [0000-0003-3980-5319]
dc.contributor.orcidGresch, Dominik [0000-0002-0150-0424]
dc.contributor.orcidJohnson, Charles [0000-0002-8384-7623]
dc.contributor.orcidKoretsune, Takashi [0000-0002-5334-0792]
dc.contributor.orcidIbañez-Azpiroz, Julen [0000-0003-0922-0926]
dc.contributor.orcidLee, Hyungjun [0000-0002-5629-682X]
dc.contributor.orcidLihm, Jae-Mo [0000-0003-0900-0405]
dc.contributor.orcidMarchand, Daniel [0000-0002-0944-5175]
dc.contributor.orcidMarrazzo, Antimo [0000-0003-2053-9962]
dc.contributor.orcidMokrousov, Yuriy [0000-0003-1072-2421]
dc.contributor.orcidMustafa, Jamal I [0000-0002-0950-0728]
dc.contributor.orcidNohara, Yoshiro [0000-0003-4790-2784]
dc.contributor.orcidNomura, Yusuke [0000-0003-4956-562X]
dc.contributor.orcidPaulatto, Lorenzo [0000-0001-6343-0006]
dc.contributor.orcidPoncé, Samuel [0000-0003-1159-8389]
dc.contributor.orcidPonweiser, Thomas [0000-0001-7934-783X]
dc.contributor.orcidQiao, Junfeng [0000-0003-3728-0109]
dc.contributor.orcidThöle, Florian [0000-0001-6006-9876]
dc.contributor.orcidTsirkin, Stepan S [0000-0001-5064-0485]
dc.contributor.orcidWierzbowska, Małgorzata [0000-0002-4826-7076]
dc.contributor.orcidMarzari, Nicola [0000-0002-9764-0199]
dc.contributor.orcidVanderbilt, David [0000-0002-2465-9091]
dc.contributor.orcidSouza, Ivo [0000-0001-9901-5058]
dc.contributor.orcidMostofi, Arash A [0000-0002-6883-8278]
dc.contributor.orcidYates, Jonathan R [0000-0002-1896-0101]
dc.identifier.eissn1361-648X
pubs.funder-project-idSchweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung (NCCR MARVEL)
pubs.funder-project-idH2020 European Research Council (Centre of Excellence E-CAM (grant no. 676531))
pubs.funder-project-idThomas Young Centre (TYC-101)


Files in this item

Thumbnail
Thumbnail

This item appears in the following Collection(s)

Show simple item record

Attribution 3.0 Unported (CC BY 3.0)
Except where otherwise noted, this item's licence is described as Attribution 3.0 Unported (CC BY 3.0)