UMA FORMA SIMPLIFICADA DE DEDUZIR AS EQUAÇÕES DE HARTREE E HARTREE-FOCK

Detalhes bibliográficos
Autor(a) principal: Custodio,Rogério
Data de Publicação: 2015
Tipo de documento: Artigo
Idioma: por
Título da fonte: Química Nova (Online)
Texto Completo: http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422015000700995
Resumo: AbstractAlternative considerably simpler ways of obtaining the Hartree and Hartree-Fock equations are presented. These alternatives do not replace the formal demonstrations, which should be introduced in undergraduate or graduate courses according to the required level of student training. However, the use of the present approaches allows a student-friendlier introduction of the basic principles of electronic structure calculations as a prior teaching resource to the formal demonstrations. General implications and comparisons between the Hartree and Hartree-Fock energies are discussed.
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spelling UMA FORMA SIMPLIFICADA DE DEDUZIR AS EQUAÇÕES DE HARTREE E HARTREE-FOCKHartree equationsHartree-Fock equationselectronic structurealternative demonstrationAbstractAlternative considerably simpler ways of obtaining the Hartree and Hartree-Fock equations are presented. These alternatives do not replace the formal demonstrations, which should be introduced in undergraduate or graduate courses according to the required level of student training. However, the use of the present approaches allows a student-friendlier introduction of the basic principles of electronic structure calculations as a prior teaching resource to the formal demonstrations. General implications and comparisons between the Hartree and Hartree-Fock energies are discussed.Sociedade Brasileira de Química2015-08-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422015000700995Química Nova v.38 n.7 2015reponame:Química Nova (Online)instname:Sociedade Brasileira de Química (SBQ)instacron:SBQ10.5935/0100-4042.20150083info:eu-repo/semantics/openAccessCustodio,Rogériopor2015-09-21T00:00:00Zoai:scielo:S0100-40422015000700995Revistahttps://www.scielo.br/j/qn/ONGhttps://old.scielo.br/oai/scielo-oai.phpquimicanova@sbq.org.br1678-70640100-4042opendoar:2015-09-21T00:00Química Nova (Online) - Sociedade Brasileira de Química (SBQ)false
dc.title.none.fl_str_mv UMA FORMA SIMPLIFICADA DE DEDUZIR AS EQUAÇÕES DE HARTREE E HARTREE-FOCK
title UMA FORMA SIMPLIFICADA DE DEDUZIR AS EQUAÇÕES DE HARTREE E HARTREE-FOCK
spellingShingle UMA FORMA SIMPLIFICADA DE DEDUZIR AS EQUAÇÕES DE HARTREE E HARTREE-FOCK
Custodio,Rogério
Hartree equations
Hartree-Fock equations
electronic structure
alternative demonstration
title_short UMA FORMA SIMPLIFICADA DE DEDUZIR AS EQUAÇÕES DE HARTREE E HARTREE-FOCK
title_full UMA FORMA SIMPLIFICADA DE DEDUZIR AS EQUAÇÕES DE HARTREE E HARTREE-FOCK
title_fullStr UMA FORMA SIMPLIFICADA DE DEDUZIR AS EQUAÇÕES DE HARTREE E HARTREE-FOCK
title_full_unstemmed UMA FORMA SIMPLIFICADA DE DEDUZIR AS EQUAÇÕES DE HARTREE E HARTREE-FOCK
title_sort UMA FORMA SIMPLIFICADA DE DEDUZIR AS EQUAÇÕES DE HARTREE E HARTREE-FOCK
author Custodio,Rogério
author_facet Custodio,Rogério
author_role author
dc.contributor.author.fl_str_mv Custodio,Rogério
dc.subject.por.fl_str_mv Hartree equations
Hartree-Fock equations
electronic structure
alternative demonstration
topic Hartree equations
Hartree-Fock equations
electronic structure
alternative demonstration
description AbstractAlternative considerably simpler ways of obtaining the Hartree and Hartree-Fock equations are presented. These alternatives do not replace the formal demonstrations, which should be introduced in undergraduate or graduate courses according to the required level of student training. However, the use of the present approaches allows a student-friendlier introduction of the basic principles of electronic structure calculations as a prior teaching resource to the formal demonstrations. General implications and comparisons between the Hartree and Hartree-Fock energies are discussed.
publishDate 2015
dc.date.none.fl_str_mv 2015-08-01
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.uri.fl_str_mv http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422015000700995
url http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422015000700995
dc.language.iso.fl_str_mv por
language por
dc.relation.none.fl_str_mv 10.5935/0100-4042.20150083
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv text/html
dc.publisher.none.fl_str_mv Sociedade Brasileira de Química
publisher.none.fl_str_mv Sociedade Brasileira de Química
dc.source.none.fl_str_mv Química Nova v.38 n.7 2015
reponame:Química Nova (Online)
instname:Sociedade Brasileira de Química (SBQ)
instacron:SBQ
instname_str Sociedade Brasileira de Química (SBQ)
instacron_str SBQ
institution SBQ
reponame_str Química Nova (Online)
collection Química Nova (Online)
repository.name.fl_str_mv Química Nova (Online) - Sociedade Brasileira de Química (SBQ)
repository.mail.fl_str_mv quimicanova@sbq.org.br
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