UMA FORMA SIMPLIFICADA DE DEDUZIR AS EQUAÇÕES DE HARTREE E HARTREE-FOCK
Autor(a) principal: | |
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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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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 |
_version_ |
1750318117059297280 |