Stochastic classical molecular dynamics coupled to functional density theory: applications to large molecular systems
Autor(a) principal: | |
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Data de Publicação: | 1999 |
Outros Autores: | |
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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SBF-2 |
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Brazilian Journal of Physics |
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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 |
format |
article |
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 |
_version_ |
1754734858733617152 |