Restricted and unrestricted Hartree–Fock approaches applied to spherical quantum dots in a magnetic field

Detalhes bibliográficos
Autor(a) principal: Vianna, J. D. M.
Data de Publicação: 2006
Outros Autores: Destefani, C. F., MARQUES, G. E.
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Institucional da UFBA
Texto Completo: http://repositorio.ufba.br/ri/handle/ri/13765
Resumo: Texto completo: acesso restrito. p. 2090–2099
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spelling Vianna, J. D. M.Destefani, C. F.MARQUES, G. E.Vianna, J. D. M.Destefani, C. F.MARQUES, G. E.2013-11-19T20:14:48Z20060020-7608http://repositorio.ufba.br/ri/handle/ri/13765v. 101, n. 9Texto completo: acesso restrito. p. 2090–2099The Roothaan and Pople–Nesbet approaches for real atoms are adapted to quantum dots in the presence of a magnetic field. Single-particle Gaussian basis sets are constructed, for each dot radius, under the condition of maximum overlap with the exact functions. The chemical potential, charging energy, and total spin expected values are calculated, and we have verified the validity of the quantum dot energy shell structure as well as Hund's rule for electronic occupation at zero magnetic field. At finite field, we have observed the violation of Hund's rule and studied the influence of magnetic field on the closed and open energy shell configurations. We have also compared the present results with those obtained within the LS-coupling scheme for low electronic occupation numbers. We focus only on ground-state properties and consider quantum dots populated up to 40 electrons, constructed by GaAs or InSb nanocrystals. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2006.Submitted by Edileide Reis (leyde-landy@hotmail.com) on 2013-08-01T13:11:21Z No. of bitstreams: 1 20984_ftp.pdf: 429707 bytes, checksum: ccaa468abd9ef99268eaa5904657de85 (MD5)Approved for entry into archive by Rodrigo Meirelles (rodrigomei@ufba.br) on 2013-11-19T20:14:48Z (GMT) No. of bitstreams: 1 20984_ftp.pdf: 429707 bytes, checksum: ccaa468abd9ef99268eaa5904657de85 (MD5)Made available in DSpace on 2013-11-19T20:14:48Z (GMT). No. of bitstreams: 1 20984_ftp.pdf: 429707 bytes, checksum: ccaa468abd9ef99268eaa5904657de85 (MD5) Previous issue date: 2006http://dx.doi.org/ 10.1002/qua.20984reponame:Repositório Institucional da UFBAinstname:Universidade Federal da Bahia (UFBA)instacron:UFBARoothaan–Pople–Nesbet Hartree–FockQuantum dotsHund's ruleRestricted and unrestricted Hartree–Fock approaches applied to spherical quantum dots in a magnetic fieldInternational Journal of Quantum Chemistryinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/article10000-01-01info:eu-repo/semantics/openAccessengORIGINAL20984_ftp.pdf20984_ftp.pdfapplication/pdf429707https://repositorio.ufba.br/bitstream/ri/13765/1/20984_ftp.pdfccaa468abd9ef99268eaa5904657de85MD51LICENSElicense.txtlicense.txttext/plain1762https://repositorio.ufba.br/bitstream/ri/13765/2/license.txt1b89a9a0548218172d7c829f87a0eab9MD52TEXT20984_ftp.pdf.txt20984_ftp.pdf.txtExtracted texttext/plain34745https://repositorio.ufba.br/bitstream/ri/13765/3/20984_ftp.pdf.txta90b93e587fcfc0b498b8bbf7533458cMD53ri/137652022-07-05 14:03:48.156oai:repositorio.ufba.br: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Repositório InstitucionalPUBhttp://192.188.11.11:8080/oai/requestopendoar:19322022-07-05T17:03:48Repositório Institucional da UFBA - Universidade Federal da Bahia (UFBA)false
dc.title.pt_BR.fl_str_mv Restricted and unrestricted Hartree–Fock approaches applied to spherical quantum dots in a magnetic field
dc.title.alternative.pt_BR.fl_str_mv International Journal of Quantum Chemistry
title Restricted and unrestricted Hartree–Fock approaches applied to spherical quantum dots in a magnetic field
spellingShingle Restricted and unrestricted Hartree–Fock approaches applied to spherical quantum dots in a magnetic field
Vianna, J. D. M.
Roothaan–Pople–Nesbet Hartree–Fock
Quantum dots
Hund's rule
title_short Restricted and unrestricted Hartree–Fock approaches applied to spherical quantum dots in a magnetic field
title_full Restricted and unrestricted Hartree–Fock approaches applied to spherical quantum dots in a magnetic field
title_fullStr Restricted and unrestricted Hartree–Fock approaches applied to spherical quantum dots in a magnetic field
title_full_unstemmed Restricted and unrestricted Hartree–Fock approaches applied to spherical quantum dots in a magnetic field
title_sort Restricted and unrestricted Hartree–Fock approaches applied to spherical quantum dots in a magnetic field
author Vianna, J. D. M.
author_facet Vianna, J. D. M.
Destefani, C. F.
MARQUES, G. E.
author_role author
author2 Destefani, C. F.
MARQUES, G. E.
author2_role author
author
dc.contributor.author.fl_str_mv Vianna, J. D. M.
Destefani, C. F.
MARQUES, G. E.
Vianna, J. D. M.
Destefani, C. F.
MARQUES, G. E.
dc.subject.por.fl_str_mv Roothaan–Pople–Nesbet Hartree–Fock
Quantum dots
Hund's rule
topic Roothaan–Pople–Nesbet Hartree–Fock
Quantum dots
Hund's rule
description Texto completo: acesso restrito. p. 2090–2099
publishDate 2006
dc.date.issued.fl_str_mv 2006
dc.date.accessioned.fl_str_mv 2013-11-19T20:14:48Z
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 http://repositorio.ufba.br/ri/handle/ri/13765
dc.identifier.issn.none.fl_str_mv 0020-7608
dc.identifier.number.pt_BR.fl_str_mv v. 101, n. 9
identifier_str_mv 0020-7608
v. 101, n. 9
url http://repositorio.ufba.br/ri/handle/ri/13765
dc.language.iso.fl_str_mv eng
language eng
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.source.pt_BR.fl_str_mv http://dx.doi.org/ 10.1002/qua.20984
dc.source.none.fl_str_mv reponame:Repositório Institucional da UFBA
instname:Universidade Federal da Bahia (UFBA)
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collection Repositório Institucional da UFBA
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