Berry: A code for the differentiation of Bloch wavefunctions from DFT calculations

Bibliographic Details
Main Author: Reascos, Leander
Publication Date: 2024
Other Authors: Carneiro, Fábio, Pereira, André, Castro, Nuno Filipe, Ribeiro, R. M.
Format: Article
Language: eng
Source: Repositórios Científicos de Acesso Aberto de Portugal (RCAAP)
Download full: https://hdl.handle.net/1822/94043
Summary: Density functional calculation of electronic structures of materials is one of the most used techniques in theoretical solid state physics. These calculations retrieve single electron wavefunctions and their eigenenergies. The berry suite of programs amplifies the usefulness of DFT by ordering the eigenstates in analytic bands, allowing the differentiation of the wavefunctions in reciprocal space. It can then calculate Berry connections and curvatures and the second harmonic generation conductivity. The berry software is implemented for two dimensional materials and was tested in hBN and InSe. In the near future, more properties and functionalities are expected to be added.
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spelling Berry: A code for the differentiation of Bloch wavefunctions from DFT calculationsBerry geometriesDensity Functional TheoryElectronic structure methodsSecond harmonic generationCiências Naturais::Ciências FísicasDensity functional calculation of electronic structures of materials is one of the most used techniques in theoretical solid state physics. These calculations retrieve single electron wavefunctions and their eigenenergies. The berry suite of programs amplifies the usefulness of DFT by ordering the eigenstates in analytic bands, allowing the differentiation of the wavefunctions in reciprocal space. It can then calculate Berry connections and curvatures and the second harmonic generation conductivity. The berry software is implemented for two dimensional materials and was tested in hBN and InSe. In the near future, more properties and functionalities are expected to be added.We acknowledge support by the Portuguese Foundation for Science and Technology (FCT) in the framework of the Strategic Fundings UIDB/04650/2020, UIDB/50007/2020 and Associate Laboratory LA/P/0016/2020 and COMPETE 2020, PORTUGAL 2020, FEDER and FCT through project PTDC/FIS-MAC/2045/2021 and from the European Commission through the project Graphene Driven Revolutions in ICT and Beyond (Ref. No. 881603, CORE 3).Elsevier B.V.Universidade do MinhoReascos, LeanderCarneiro, FábioPereira, André,Castro, Nuno FilipeRibeiro, R. M.2024-022024-02-01T00:00:00Zinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleapplication/pdfhttps://hdl.handle.net/1822/94043engReascos, L., Carneiro, F., Pereira, A., Castro, N. F., & Ribeiro, R. M. (2024, February). Berry: A code for the differentiation of Bloch wavefunctions from DFT calculations. Computer Physics Communications. Elsevier BV. http://doi.org/10.1016/j.cpc.2023.1089720010-465510.1016/j.cpc.2023.108972108972https://www.sciencedirect.com/science/article/pii/S001046552300317Xinfo:eu-repo/semantics/openAccessreponame:Repositórios Científicos de Acesso Aberto de Portugal (RCAAP)instname:FCCN, serviços digitais da FCT – Fundação para a Ciência e a Tecnologiainstacron:RCAAP2025-04-12T05:28:37Zoai:repositorium.sdum.uminho.pt:1822/94043Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireinfo@rcaap.ptopendoar:https://opendoar.ac.uk/repository/71602025-05-28T19:20:29.810590Repositórios Científicos de Acesso Aberto de Portugal (RCAAP) - FCCN, serviços digitais da FCT – Fundação para a Ciência e a Tecnologiafalse
dc.title.none.fl_str_mv Berry: A code for the differentiation of Bloch wavefunctions from DFT calculations
title Berry: A code for the differentiation of Bloch wavefunctions from DFT calculations
spellingShingle Berry: A code for the differentiation of Bloch wavefunctions from DFT calculations
Reascos, Leander
Berry geometries
Density Functional Theory
Electronic structure methods
Second harmonic generation
Ciências Naturais::Ciências Físicas
title_short Berry: A code for the differentiation of Bloch wavefunctions from DFT calculations
title_full Berry: A code for the differentiation of Bloch wavefunctions from DFT calculations
title_fullStr Berry: A code for the differentiation of Bloch wavefunctions from DFT calculations
title_full_unstemmed Berry: A code for the differentiation of Bloch wavefunctions from DFT calculations
title_sort Berry: A code for the differentiation of Bloch wavefunctions from DFT calculations
author Reascos, Leander
author_facet Reascos, Leander
Carneiro, Fábio
Pereira, André,
Castro, Nuno Filipe
Ribeiro, R. M.
author_role author
author2 Carneiro, Fábio
Pereira, André,
Castro, Nuno Filipe
Ribeiro, R. M.
author2_role author
author
author
author
dc.contributor.none.fl_str_mv Universidade do Minho
dc.contributor.author.fl_str_mv Reascos, Leander
Carneiro, Fábio
Pereira, André,
Castro, Nuno Filipe
Ribeiro, R. M.
dc.subject.por.fl_str_mv Berry geometries
Density Functional Theory
Electronic structure methods
Second harmonic generation
Ciências Naturais::Ciências Físicas
topic Berry geometries
Density Functional Theory
Electronic structure methods
Second harmonic generation
Ciências Naturais::Ciências Físicas
description Density functional calculation of electronic structures of materials is one of the most used techniques in theoretical solid state physics. These calculations retrieve single electron wavefunctions and their eigenenergies. The berry suite of programs amplifies the usefulness of DFT by ordering the eigenstates in analytic bands, allowing the differentiation of the wavefunctions in reciprocal space. It can then calculate Berry connections and curvatures and the second harmonic generation conductivity. The berry software is implemented for two dimensional materials and was tested in hBN and InSe. In the near future, more properties and functionalities are expected to be added.
publishDate 2024
dc.date.none.fl_str_mv 2024-02
2024-02-01T00:00:00Z
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
format article
status_str publishedVersion
dc.identifier.uri.fl_str_mv https://hdl.handle.net/1822/94043
url https://hdl.handle.net/1822/94043
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv Reascos, L., Carneiro, F., Pereira, A., Castro, N. F., & Ribeiro, R. M. (2024, February). Berry: A code for the differentiation of Bloch wavefunctions from DFT calculations. Computer Physics Communications. Elsevier BV. http://doi.org/10.1016/j.cpc.2023.108972
0010-4655
10.1016/j.cpc.2023.108972
108972
https://www.sciencedirect.com/science/article/pii/S001046552300317X
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv Elsevier B.V.
publisher.none.fl_str_mv Elsevier B.V.
dc.source.none.fl_str_mv reponame:Repositórios Científicos de Acesso Aberto de Portugal (RCAAP)
instname:FCCN, serviços digitais da FCT – Fundação para a Ciência e a Tecnologia
instacron:RCAAP
instname_str FCCN, serviços digitais da FCT – Fundação para a Ciência e a Tecnologia
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institution RCAAP
reponame_str Repositórios Científicos de Acesso Aberto de Portugal (RCAAP)
collection Repositórios Científicos de Acesso Aberto de Portugal (RCAAP)
repository.name.fl_str_mv Repositórios Científicos de Acesso Aberto de Portugal (RCAAP) - FCCN, serviços digitais da FCT – Fundação para a Ciência e a Tecnologia
repository.mail.fl_str_mv info@rcaap.pt
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