Van der Waals density functional from multipole dispersion interactions

Detalhes bibliográficos
Autor(a) principal: Lima, Neemias Alves de
Data de Publicação: 2010
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Institucional da UFRN
Texto Completo: https://repositorio.ufrn.br/handle/123456789/31010
Resumo: We present a van der Waals density functional from high order multipole dispersion interactions between pairs of atoms. Calculated C2m≤16 dispersion coefficients for dimers involving alkali, alkaline-earth, and noble gas atoms show mean absolute deviations in the range of 2%–6% from highly accurate calculations. This successful test indicates that this approach can yield efficient algorithms for calculation of van der Waals forces. The author is very grateful to Marilia Junqueira Caldas for helpful discussions. This work was supported by the Brazilian agencies CNPq, INEO/INCT-MCT, and FAPESP
id UFRN_90211bbe521386f925344f5e4649d1f1
oai_identifier_str oai:https://repositorio.ufrn.br:123456789/31010
network_acronym_str UFRN
network_name_str Repositório Institucional da UFRN
repository_id_str
spelling Lima, Neemias Alves de2020-12-15T21:19:23Z2020-12-15T21:19:23Z2010-01-06LIMA, Neemias Alves de. Van der Waals density functional from multipole dispersion interactions. The Journal of Chemical Physics, [S.L.], v. 132, n. 1, p. 014110-014110, 7 jan. 2010. Disponível em: https://aip.scitation.org/doi/10.1063/1.3282265. Acesso em: 22 out. 2020. http://dx.doi.org/10.1063/1.3282265.0021-96061089-7690https://repositorio.ufrn.br/handle/123456789/3101010.1063/1.3282265AIP PublishingAttribution 3.0 Brazilhttp://creativecommons.org/licenses/by/3.0/br/info:eu-repo/semantics/openAccessVan der Waals densityVan der Waals density functional from multipole dispersion interactionsinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleWe present a van der Waals density functional from high order multipole dispersion interactions between pairs of atoms. Calculated C2m≤16 dispersion coefficients for dimers involving alkali, alkaline-earth, and noble gas atoms show mean absolute deviations in the range of 2%–6% from highly accurate calculations. This successful test indicates that this approach can yield efficient algorithms for calculation of van der Waals forces. The author is very grateful to Marilia Junqueira Caldas for helpful discussions. This work was supported by the Brazilian agencies CNPq, INEO/INCT-MCT, and FAPESPengreponame:Repositório Institucional da UFRNinstname:Universidade Federal do Rio Grande do Norte (UFRN)instacron:UFRNORIGINALVanDerWaalsDensity_2011.pdfVanDerWaalsDensity_2011.pdfapplication/pdf232736https://repositorio.ufrn.br/bitstream/123456789/31010/1/VanDerWaalsDensity_2011.pdf21ee0128be56414f34d21c37e66855f5MD51CC-LICENSElicense_rdflicense_rdfapplication/rdf+xml; charset=utf-8914https://repositorio.ufrn.br/bitstream/123456789/31010/2/license_rdf4d2950bda3d176f570a9f8b328dfbbefMD52LICENSElicense.txtlicense.txttext/plain; charset=utf-81484https://repositorio.ufrn.br/bitstream/123456789/31010/3/license.txte9597aa2854d128fd968be5edc8a28d9MD53TEXTVanDerWaalsDensity_2011.pdf.txtVanDerWaalsDensity_2011.pdf.txtExtracted texttext/plain18710https://repositorio.ufrn.br/bitstream/123456789/31010/4/VanDerWaalsDensity_2011.pdf.txt8300941f48e1c58d97efbc0a6b12eb4fMD54THUMBNAILVanDerWaalsDensity_2011.pdf.jpgVanDerWaalsDensity_2011.pdf.jpgGenerated Thumbnailimage/jpeg1681https://repositorio.ufrn.br/bitstream/123456789/31010/5/VanDerWaalsDensity_2011.pdf.jpg3f9c2d36e4765d5bcc4931c4f76537c9MD55123456789/310102020-12-20 04:59:42.199oai:https://repositorio.ufrn.br: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Repositório de PublicaçõesPUBhttp://repositorio.ufrn.br/oai/opendoar:2020-12-20T07:59:42Repositório Institucional da UFRN - Universidade Federal do Rio Grande do Norte (UFRN)false
dc.title.pt_BR.fl_str_mv Van der Waals density functional from multipole dispersion interactions
title Van der Waals density functional from multipole dispersion interactions
spellingShingle Van der Waals density functional from multipole dispersion interactions
Lima, Neemias Alves de
Van der Waals density
title_short Van der Waals density functional from multipole dispersion interactions
title_full Van der Waals density functional from multipole dispersion interactions
title_fullStr Van der Waals density functional from multipole dispersion interactions
title_full_unstemmed Van der Waals density functional from multipole dispersion interactions
title_sort Van der Waals density functional from multipole dispersion interactions
author Lima, Neemias Alves de
author_facet Lima, Neemias Alves de
author_role author
dc.contributor.author.fl_str_mv Lima, Neemias Alves de
dc.subject.por.fl_str_mv Van der Waals density
topic Van der Waals density
description We present a van der Waals density functional from high order multipole dispersion interactions between pairs of atoms. Calculated C2m≤16 dispersion coefficients for dimers involving alkali, alkaline-earth, and noble gas atoms show mean absolute deviations in the range of 2%–6% from highly accurate calculations. This successful test indicates that this approach can yield efficient algorithms for calculation of van der Waals forces. The author is very grateful to Marilia Junqueira Caldas for helpful discussions. This work was supported by the Brazilian agencies CNPq, INEO/INCT-MCT, and FAPESP
publishDate 2010
dc.date.issued.fl_str_mv 2010-01-06
dc.date.accessioned.fl_str_mv 2020-12-15T21:19:23Z
dc.date.available.fl_str_mv 2020-12-15T21:19:23Z
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.citation.fl_str_mv LIMA, Neemias Alves de. Van der Waals density functional from multipole dispersion interactions. The Journal of Chemical Physics, [S.L.], v. 132, n. 1, p. 014110-014110, 7 jan. 2010. Disponível em: https://aip.scitation.org/doi/10.1063/1.3282265. Acesso em: 22 out. 2020. http://dx.doi.org/10.1063/1.3282265.
dc.identifier.uri.fl_str_mv https://repositorio.ufrn.br/handle/123456789/31010
dc.identifier.issn.none.fl_str_mv 0021-9606
1089-7690
dc.identifier.doi.none.fl_str_mv 10.1063/1.3282265
identifier_str_mv LIMA, Neemias Alves de. Van der Waals density functional from multipole dispersion interactions. The Journal of Chemical Physics, [S.L.], v. 132, n. 1, p. 014110-014110, 7 jan. 2010. Disponível em: https://aip.scitation.org/doi/10.1063/1.3282265. Acesso em: 22 out. 2020. http://dx.doi.org/10.1063/1.3282265.
0021-9606
1089-7690
10.1063/1.3282265
url https://repositorio.ufrn.br/handle/123456789/31010
dc.language.iso.fl_str_mv eng
language eng
dc.rights.driver.fl_str_mv Attribution 3.0 Brazil
http://creativecommons.org/licenses/by/3.0/br/
info:eu-repo/semantics/openAccess
rights_invalid_str_mv Attribution 3.0 Brazil
http://creativecommons.org/licenses/by/3.0/br/
eu_rights_str_mv openAccess
dc.publisher.none.fl_str_mv AIP Publishing
publisher.none.fl_str_mv AIP Publishing
dc.source.none.fl_str_mv reponame:Repositório Institucional da UFRN
instname:Universidade Federal do Rio Grande do Norte (UFRN)
instacron:UFRN
instname_str Universidade Federal do Rio Grande do Norte (UFRN)
instacron_str UFRN
institution UFRN
reponame_str Repositório Institucional da UFRN
collection Repositório Institucional da UFRN
bitstream.url.fl_str_mv https://repositorio.ufrn.br/bitstream/123456789/31010/1/VanDerWaalsDensity_2011.pdf
https://repositorio.ufrn.br/bitstream/123456789/31010/2/license_rdf
https://repositorio.ufrn.br/bitstream/123456789/31010/3/license.txt
https://repositorio.ufrn.br/bitstream/123456789/31010/4/VanDerWaalsDensity_2011.pdf.txt
https://repositorio.ufrn.br/bitstream/123456789/31010/5/VanDerWaalsDensity_2011.pdf.jpg
bitstream.checksum.fl_str_mv 21ee0128be56414f34d21c37e66855f5
4d2950bda3d176f570a9f8b328dfbbef
e9597aa2854d128fd968be5edc8a28d9
8300941f48e1c58d97efbc0a6b12eb4f
3f9c2d36e4765d5bcc4931c4f76537c9
bitstream.checksumAlgorithm.fl_str_mv MD5
MD5
MD5
MD5
MD5
repository.name.fl_str_mv Repositório Institucional da UFRN - Universidade Federal do Rio Grande do Norte (UFRN)
repository.mail.fl_str_mv
_version_ 1796766779876311040

Registros relacionados