Stochastic classical molecular dynamics coupled to functional density theory: applications to large molecular systems

Detalhes bibliográficos
Autor(a) principal: Mundim,K. C.
Data de Publicação: 1999
Outros Autores: Ellis,D. E.
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Brazilian Journal of Physics
Texto Completo: http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-97331999000100018
Resumo: A hybrid approach is described, which combines stochastic classical molecular dynamics and first principles Density Functional theory to model the atomic and electronic structure of large molecular and solid-state systems. The stochastic molecular dynamics using Generalized Simulated Annealing (GSA) is based on the nonextensive statistical mechanics and thermodynamics. Examples are given of applications in linear-chain polymers, structural ceramics, impurities in metals, and pharmacological molecule-protein interactions.
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spelling Stochastic classical molecular dynamics coupled to functional density theory: applications to large molecular systemsA hybrid approach is described, which combines stochastic classical molecular dynamics and first principles Density Functional theory to model the atomic and electronic structure of large molecular and solid-state systems. The stochastic molecular dynamics using Generalized Simulated Annealing (GSA) is based on the nonextensive statistical mechanics and thermodynamics. Examples are given of applications in linear-chain polymers, structural ceramics, impurities in metals, and pharmacological molecule-protein interactions.Sociedade Brasileira de Física1999-03-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-97331999000100018Brazilian Journal of Physics v.29 n.1 1999reponame:Brazilian Journal of Physicsinstname:Sociedade Brasileira de Física (SBF)instacron:SBF10.1590/S0103-97331999000100018info:eu-repo/semantics/openAccessMundim,K. C.Ellis,D. E.eng1999-09-17T00:00:00Zoai:scielo:S0103-97331999000100018Revistahttp://www.sbfisica.org.br/v1/home/index.php/pt/ONGhttps://old.scielo.br/oai/scielo-oai.phpsbfisica@sbfisica.org.br||sbfisica@sbfisica.org.br1678-44480103-9733opendoar:1999-09-17T00:00Brazilian Journal of Physics - Sociedade Brasileira de Física (SBF)false
dc.title.none.fl_str_mv Stochastic classical molecular dynamics coupled to functional density theory: applications to large molecular systems
title Stochastic classical molecular dynamics coupled to functional density theory: applications to large molecular systems
spellingShingle Stochastic classical molecular dynamics coupled to functional density theory: applications to large molecular systems
Mundim,K. C.
title_short Stochastic classical molecular dynamics coupled to functional density theory: applications to large molecular systems
title_full Stochastic classical molecular dynamics coupled to functional density theory: applications to large molecular systems
title_fullStr Stochastic classical molecular dynamics coupled to functional density theory: applications to large molecular systems
title_full_unstemmed Stochastic classical molecular dynamics coupled to functional density theory: applications to large molecular systems
title_sort Stochastic classical molecular dynamics coupled to functional density theory: applications to large molecular systems
author Mundim,K. C.
author_facet Mundim,K. C.
Ellis,D. E.
author_role author
author2 Ellis,D. E.
author2_role author
dc.contributor.author.fl_str_mv Mundim,K. C.
Ellis,D. E.
description A hybrid approach is described, which combines stochastic classical molecular dynamics and first principles Density Functional theory to model the atomic and electronic structure of large molecular and solid-state systems. The stochastic molecular dynamics using Generalized Simulated Annealing (GSA) is based on the nonextensive statistical mechanics and thermodynamics. Examples are given of applications in linear-chain polymers, structural ceramics, impurities in metals, and pharmacological molecule-protein interactions.
publishDate 1999
dc.date.none.fl_str_mv 1999-03-01
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
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status_str publishedVersion
dc.identifier.uri.fl_str_mv http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-97331999000100018
url http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-97331999000100018
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv 10.1590/S0103-97331999000100018
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 Física
publisher.none.fl_str_mv Sociedade Brasileira de Física
dc.source.none.fl_str_mv Brazilian Journal of Physics v.29 n.1 1999
reponame:Brazilian Journal of Physics
instname:Sociedade Brasileira de Física (SBF)
instacron:SBF
instname_str Sociedade Brasileira de Física (SBF)
instacron_str SBF
institution SBF
reponame_str Brazilian Journal of Physics
collection Brazilian Journal of Physics
repository.name.fl_str_mv Brazilian Journal of Physics - Sociedade Brasileira de Física (SBF)
repository.mail.fl_str_mv sbfisica@sbfisica.org.br||sbfisica@sbfisica.org.br
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