Resolvendo a equação de Schrödinger utilizando procedimentos numéricos fundamentais
Autor(a) principal: | |
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Data de Publicação: | 2012 |
Outros Autores: | , |
Tipo de documento: | Artigo |
Idioma: | por |
Título da fonte: | Química Nova (Online) |
Texto Completo: | http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422012001000032 |
Resumo: | A combination of the variational principle, expectation value and Quantum Monte Carlo method is used to solve the Schrödinger equation for some simple systems. The results are accurate and the simplicity of this version of the Variational Quantum Monte Carlo method provides a powerful tool to teach alternative procedures and fundamental concepts in quantum chemistry courses. Some numerical procedures are described in order to control accuracy and computational efficiency. The method was applied to the ground state energies and a first attempt to obtain excited states is described. |
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Resolvendo a equação de Schrödinger utilizando procedimentos numéricos fundamentaisVariational Monte Carloexpectation valuefundamental and excited statesA combination of the variational principle, expectation value and Quantum Monte Carlo method is used to solve the Schrödinger equation for some simple systems. The results are accurate and the simplicity of this version of the Variational Quantum Monte Carlo method provides a powerful tool to teach alternative procedures and fundamental concepts in quantum chemistry courses. Some numerical procedures are described in order to control accuracy and computational efficiency. The method was applied to the ground state energies and a first attempt to obtain excited states is described.Sociedade Brasileira de Química2012-01-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422012001000032Química Nova v.35 n.10 2012reponame:Química Nova (Online)instname:Sociedade Brasileira de Química (SBQ)instacron:SBQ10.1590/S0100-40422012001000032info:eu-repo/semantics/openAccessCustodio,RogérioCustodio,Maurício RamalhoCreatto,Eduardo Josépor2021-02-11T00:00:00Zoai:scielo:S0100-40422012001000032Revistahttps://www.scielo.br/j/qn/ONGhttps://old.scielo.br/oai/scielo-oai.phpquimicanova@sbq.org.br1678-70640100-4042opendoar:2021-02-11T00:00Química Nova (Online) - Sociedade Brasileira de Química (SBQ)false |
dc.title.none.fl_str_mv |
Resolvendo a equação de Schrödinger utilizando procedimentos numéricos fundamentais |
title |
Resolvendo a equação de Schrödinger utilizando procedimentos numéricos fundamentais |
spellingShingle |
Resolvendo a equação de Schrödinger utilizando procedimentos numéricos fundamentais Custodio,Rogério Variational Monte Carlo expectation value fundamental and excited states |
title_short |
Resolvendo a equação de Schrödinger utilizando procedimentos numéricos fundamentais |
title_full |
Resolvendo a equação de Schrödinger utilizando procedimentos numéricos fundamentais |
title_fullStr |
Resolvendo a equação de Schrödinger utilizando procedimentos numéricos fundamentais |
title_full_unstemmed |
Resolvendo a equação de Schrödinger utilizando procedimentos numéricos fundamentais |
title_sort |
Resolvendo a equação de Schrödinger utilizando procedimentos numéricos fundamentais |
author |
Custodio,Rogério |
author_facet |
Custodio,Rogério Custodio,Maurício Ramalho Creatto,Eduardo José |
author_role |
author |
author2 |
Custodio,Maurício Ramalho Creatto,Eduardo José |
author2_role |
author author |
dc.contributor.author.fl_str_mv |
Custodio,Rogério Custodio,Maurício Ramalho Creatto,Eduardo José |
dc.subject.por.fl_str_mv |
Variational Monte Carlo expectation value fundamental and excited states |
topic |
Variational Monte Carlo expectation value fundamental and excited states |
description |
A combination of the variational principle, expectation value and Quantum Monte Carlo method is used to solve the Schrödinger equation for some simple systems. The results are accurate and the simplicity of this version of the Variational Quantum Monte Carlo method provides a powerful tool to teach alternative procedures and fundamental concepts in quantum chemistry courses. Some numerical procedures are described in order to control accuracy and computational efficiency. The method was applied to the ground state energies and a first attempt to obtain excited states is described. |
publishDate |
2012 |
dc.date.none.fl_str_mv |
2012-01-01 |
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=S0100-40422012001000032 |
url |
http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422012001000032 |
dc.language.iso.fl_str_mv |
por |
language |
por |
dc.relation.none.fl_str_mv |
10.1590/S0100-40422012001000032 |
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.35 n.10 2012 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_ |
1750318114274279424 |