Publicação
Berry: A code for the differentiation of Bloch wavefunctions from DFT calculations
| Resumo: | 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. |
|---|---|
| Autores principais: | Reascos, Leander |
| Outros Autores: | Carneiro, Fábio; Pereira, André,; Castro, Nuno Filipe; Ribeiro, R. M. |
| Assunto: | Berry geometries Density Functional Theory Electronic structure methods Second harmonic generation Ciências Naturais::Ciências Físicas |
| Ano: | 2024 |
| País: | Portugal |
| Tipo de documento: | artigo |
| Tipo de acesso: | acesso aberto |
| Instituição associada: | Universidade do Minho |
| Idioma: | inglês |
| Origem: | RepositóriUM - Universidade do Minho |
| _version_ | 1877776264726577152 |
|---|---|
| author | Reascos, Leander |
| author2 | Carneiro, Fábio Pereira, André, Castro, Nuno Filipe Ribeiro, R. M. |
| author2_role | author author author author |
| author_facet | Reascos, Leander Carneiro, Fábio Pereira, André, Castro, Nuno Filipe Ribeiro, R. M. |
| author_role | author |
| contributor_name_str_mv | RepositóriUM - Universidade do Minho |
| country_str | PT |
| creators_json_txt | [{\"Person.name\":\"Reascos, Leander\"},{\"Person.name\":\"Carneiro, Fábio\"},{\"Person.name\":\"Pereira, André,\"},{\"Person.name\":\"Castro, Nuno Filipe\"},{\"Person.name\":\"Ribeiro, R. M.\"}] |
| datacite.contributors.contributor.contributorName.fl_str_mv | RepositóriUM - Universidade do Minho |
| datacite.creators.creator.creatorName.fl_str_mv | Reascos, Leander Carneiro, Fábio Pereira, André, Castro, Nuno Filipe Ribeiro, R. M. |
| datacite.date.Accepted.fl_str_mv | 2024-02-01T00:00:00Z |
| datacite.rights.fl_str_mv | http://purl.org/coar/access_right/c_abf2 |
| datacite.subjects.subject.fl_str_mv | Berry geometries Density Functional Theory Electronic structure methods Second harmonic generation Ciências Naturais::Ciências Físicas |
| datacite.titles.title.fl_str_mv | Berry: A code for the differentiation of Bloch wavefunctions from DFT calculations |
| dc.contributor.none.fl_str_mv | RepositóriUM - Universidade do Minho |
| dc.creator.none.fl_str_mv | Reascos, Leander Carneiro, Fábio Pereira, André, Castro, Nuno Filipe Ribeiro, R. M. |
| dc.date.Accepted.fl_str_mv | 2024-02-01T00:00:00Z |
| dc.format.none.fl_str_mv | application/pdf |
| dc.identifier.none.fl_str_mv | https://hdl.handle.net/1822/94043 |
| dc.language.none.fl_str_mv | eng |
| dc.publisher.none.fl_str_mv | Elsevier B.V. |
| dc.rights.none.fl_str_mv | http://purl.org/coar/access_right/c_abf2 |
| dc.subject.none.fl_str_mv | Berry geometries Density Functional Theory Electronic structure methods Second harmonic generation Ciências Naturais::Ciências Físicas |
| dc.title.fl_str_mv | Berry: A code for the differentiation of Bloch wavefunctions from DFT calculations |
| dc.type.none.fl_str_mv | http://purl.org/coar/resource_type/c_6501 |
| 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. |
| dirty | 0 |
| eu_rights_str_mv | openAccess |
| format | article |
| funder_facet_str_mv | FCT{{{_:::_}}}Fundação para a Ciência e a Tecnologia, I.P. FCT{{{_:::_}}}Fundação para a Ciência e a Tecnologia, I.P. FCT{{{_:::_}}}Fundação para a Ciência e a Tecnologia, I.P. FCT{{{_:::_}}}Fundação para a Ciência e a Tecnologia, I.P. other{{{_:::_}}}European Commission |
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| funding.funder.identifier_str_mv | http://doi.org/10.13039/501100001871 http://doi.org/10.13039/501100001871 http://doi.org/10.13039/501100001871 http://doi.org/10.13039/501100001871 https://doi.org/10.13039/501100000780 |
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| funding.identifier_str_mv | UIDB/04650/2020 UIDB/50007/2020 LA/P/0016/2020 PTDC/FIS-MAC/2045/2021 881603 |
| funding.name_str_mv | Concurso de avaliação no âmbito do Programa Plurianual de Financiamento de Unidades de I&D (2017/2018) - Financiamento Base Concurso de avaliação no âmbito do Programa Plurianual de Financiamento de Unidades de I&D (2017/2018) - Financiamento Base Concurso para Atribuição do Estatuto e Financiamento de Laboratórios Associados (LA) Concurso de Projetos IC&DT em Todos os Domínios Científicos SGA-RIA |
| funding_str_mv | UIDB/04650/2020 https://hdl.handle.net/1822/97590 UIDB/50007/2020 https://hdl.handle.net/1822/98574 LA/P/0016/2020 https://hdl.handle.net/1822/98575 PTDC/FIS-MAC/2045/2021 https://hdl.handle.net/1822/98576 881603 https://hdl.handle.net/1822/98577 |
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| identifier.url.fl_str_mv | https://hdl.handle.net/1822/94043 |
| inst_facet_str | urn:organizationAcronym:repositorium{{{_:::_}}}Universidade do Minho |
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| language | eng |
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| organization_str_mv | urn:organizationAcronym:repositorium |
| person_str_mv | Reascos, Leander Carneiro, Fábio Pereira, André, Castro, Nuno Filipe Ribeiro, R. M. |
| publishDate | 2024 |
| publisher.none.fl_str_mv | Elsevier B.V. |
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| spelling | engElsevier B.V.porDensity 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.application/pdfporBerry: A code for the differentiation of Bloch wavefunctions from DFT calculationsReascos, LeanderCarneiro, FábioPereira, André,Castro, Nuno FilipeRibeiro, R. M.HostingInstitutionOrganizationalRepositóriUM - Universidade do Minhoe-mailmailto:repositorium@usdb.uminho.ptrepositorium@usdb.uminho.ptCITATIONReascos, 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.2023.108972ARTICLENUMBER108972ISSNIsPartOf0010-4655DOIIsPartOf10.1016/j.cpc.2023.1089722024-022024-02-01T00:00:00ZHandlehttps://hdl.handle.net/1822/94043http://purl.org/coar/access_right/c_abf2open accessBerry geometriesDensity Functional TheoryElectronic structure methodsSecond harmonic generationhttp://www.oecd.org/science/inno/38235147.pdfFields of Science and Technology (FOS)Ciências Naturais::Ciências Físicas2263238 bytesFundação para a Ciência e a Tecnologia, I.P.Physics Center of Minho and Porto Universities [UIDB/04650/2020]Concurso de avaliação no âmbito do Programa Plurianual de Financiamento de Unidades de I&D (2017/2018) - Financiamento Basehttps://hdl.handle.net/1822/97590UIDB/04650/2020Crossref Funder IDhttp://doi.org/10.13039/501100001871Fundação para a Ciência e a Tecnologia, I.P.Laboratório de Instrumentação e Física Experimental de Partículas [UIDB/50007/2020]Concurso de avaliação no âmbito do Programa Plurianual de Financiamento de Unidades de I&D (2017/2018) - Financiamento Basehttps://hdl.handle.net/1822/98574UIDB/50007/2020Crossref Funder IDhttp://doi.org/10.13039/501100001871Fundação para a Ciência e a Tecnologia, I.P.Laboratory for Instrumentation and Experimental Particle Physics [LA/P/0016/2020]Concurso para Atribuição do Estatuto e Financiamento de Laboratórios Associados (LA)https://hdl.handle.net/1822/98575LA/P/0016/2020Crossref Funder IDhttp://doi.org/10.13039/501100001871Fundação para a Ciência e a Tecnologia, I.P.Excitations in quantum 2D materials [PTDC/FIS-MAC/2045/2021]Concurso de Projetos IC&DT em Todos os Domínios Científicoshttps://hdl.handle.net/1822/98576PTDC/FIS-MAC/2045/2021Crossref Funder IDhttp://doi.org/10.13039/501100001871European CommissionGraphene Flagship Core Project 3 [881603]SGA-RIAhttps://hdl.handle.net/1822/98577881603Crossref Funder IDhttps://doi.org/10.13039/501100000780literaturehttp://purl.org/coar/resource_type/c_6501journal articlehttp://purl.org/coar/access_right/c_abf2application/pdfhttps://repositorium.uminho.pt/bitstreams/b3082046-f32f-42d5-8cd2-166a656c4a77/download |
| 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 |
| status | SINGLETON |
| subject.fl_str_mv | Berry geometries Density Functional Theory Electronic structure methods Second harmonic generation |
| subject.other.fl_str_mv | Ciências Naturais::Ciências Físicas |
| title | 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_short | 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 |
| topic | Berry geometries Density Functional Theory Electronic structure methods Second harmonic generation Ciências Naturais::Ciências Físicas |
| topic_facet | Berry geometries Density Functional Theory Electronic structure methods Second harmonic generation Ciências Naturais::Ciências Físicas |
| url | https://hdl.handle.net/1822/94043 |
| visible | 1 |