Generalized simulated annealing: Application to silicon clusters
Autor(a) principal: | |
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Data de Publicação: | 1997 |
Outros Autores: | , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Repositório Institucional da UNESP |
Texto Completo: | http://dx.doi.org/10.1103/PhysRevB.56.9279 http://hdl.handle.net/11449/65209 |
Resumo: | We have compared the recently introduced generalized simulated annealing (GSA) with conventional simulated annealing (CSA). GSA was tested as a tool to obtain the ground-state geometry of molecules. We have used selected silicon clusters (Sin, n=4-7,10) as test cases. Total energies were calculated through tight-binding molecular dynamics. We have found that the replacement of Boltzmann statistics (CSA) by Tsallis's statistics (GSA) has the potential to speed up optimizations with no loss of accuracy. Next, we applied the GSA method to study the ground-state geometry of a 20-atom silicon cluster. We found an original geometry, apparently lower in energy than those previously described in the literature. |
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Generalized simulated annealing: Application to silicon clustersWe have compared the recently introduced generalized simulated annealing (GSA) with conventional simulated annealing (CSA). GSA was tested as a tool to obtain the ground-state geometry of molecules. We have used selected silicon clusters (Sin, n=4-7,10) as test cases. Total energies were calculated through tight-binding molecular dynamics. We have found that the replacement of Boltzmann statistics (CSA) by Tsallis's statistics (GSA) has the potential to speed up optimizations with no loss of accuracy. Next, we applied the GSA method to study the ground-state geometry of a 20-atom silicon cluster. We found an original geometry, apparently lower in energy than those previously described in the literature.Inst. Tecn. de Aeronáutica Ctro. Tecn. da Aeronáutica, Sao Jose dos Campos, 12228-900Department of Physics UNESP, Guaratinguetá, 12500-000Department of Physics UNESP, Guaratinguetá, 12500-000Ctro. Tecn. da AeronáuticaUniversidade Estadual Paulista (Unesp)Lemes, M. R.Zacharias, C. R. [UNESP]Dal Pino, A.2014-05-27T11:18:16Z2014-05-27T11:18:16Z1997-10-15info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/article9279-9281application/pdfhttp://dx.doi.org/10.1103/PhysRevB.56.9279Physical Review B - Condensed Matter and Materials Physics, v. 56, n. 15, p. 9279-9281, 1997.0163-1829http://hdl.handle.net/11449/6520910.1103/PhysRevB.56.9279WOS:A1997YC391000262-s2.0-00003555102-s2.0-0000355510.pdf97330398851385260000-0003-0409-0181Scopusreponame:Repositório Institucional da UNESPinstname:Universidade Estadual Paulista (UNESP)instacron:UNESPengPhysical Review B: Condensed Matter and Materials Physics1,176info:eu-repo/semantics/openAccess2024-07-01T20:52:07Zoai:repositorio.unesp.br:11449/65209Repositório InstitucionalPUBhttp://repositorio.unesp.br/oai/requestopendoar:29462024-08-05T16:03:06.789025Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP)false |
dc.title.none.fl_str_mv |
Generalized simulated annealing: Application to silicon clusters |
title |
Generalized simulated annealing: Application to silicon clusters |
spellingShingle |
Generalized simulated annealing: Application to silicon clusters Lemes, M. R. |
title_short |
Generalized simulated annealing: Application to silicon clusters |
title_full |
Generalized simulated annealing: Application to silicon clusters |
title_fullStr |
Generalized simulated annealing: Application to silicon clusters |
title_full_unstemmed |
Generalized simulated annealing: Application to silicon clusters |
title_sort |
Generalized simulated annealing: Application to silicon clusters |
author |
Lemes, M. R. |
author_facet |
Lemes, M. R. Zacharias, C. R. [UNESP] Dal Pino, A. |
author_role |
author |
author2 |
Zacharias, C. R. [UNESP] Dal Pino, A. |
author2_role |
author author |
dc.contributor.none.fl_str_mv |
Ctro. Tecn. da Aeronáutica Universidade Estadual Paulista (Unesp) |
dc.contributor.author.fl_str_mv |
Lemes, M. R. Zacharias, C. R. [UNESP] Dal Pino, A. |
description |
We have compared the recently introduced generalized simulated annealing (GSA) with conventional simulated annealing (CSA). GSA was tested as a tool to obtain the ground-state geometry of molecules. We have used selected silicon clusters (Sin, n=4-7,10) as test cases. Total energies were calculated through tight-binding molecular dynamics. We have found that the replacement of Boltzmann statistics (CSA) by Tsallis's statistics (GSA) has the potential to speed up optimizations with no loss of accuracy. Next, we applied the GSA method to study the ground-state geometry of a 20-atom silicon cluster. We found an original geometry, apparently lower in energy than those previously described in the literature. |
publishDate |
1997 |
dc.date.none.fl_str_mv |
1997-10-15 2014-05-27T11:18:16Z 2014-05-27T11:18:16Z |
dc.type.status.fl_str_mv |
info:eu-repo/semantics/publishedVersion |
dc.type.driver.fl_str_mv |
info:eu-repo/semantics/article |
format |
article |
status_str |
publishedVersion |
dc.identifier.uri.fl_str_mv |
http://dx.doi.org/10.1103/PhysRevB.56.9279 Physical Review B - Condensed Matter and Materials Physics, v. 56, n. 15, p. 9279-9281, 1997. 0163-1829 http://hdl.handle.net/11449/65209 10.1103/PhysRevB.56.9279 WOS:A1997YC39100026 2-s2.0-0000355510 2-s2.0-0000355510.pdf 9733039885138526 0000-0003-0409-0181 |
url |
http://dx.doi.org/10.1103/PhysRevB.56.9279 http://hdl.handle.net/11449/65209 |
identifier_str_mv |
Physical Review B - Condensed Matter and Materials Physics, v. 56, n. 15, p. 9279-9281, 1997. 0163-1829 10.1103/PhysRevB.56.9279 WOS:A1997YC39100026 2-s2.0-0000355510 2-s2.0-0000355510.pdf 9733039885138526 0000-0003-0409-0181 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
Physical Review B: Condensed Matter and Materials Physics 1,176 |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.format.none.fl_str_mv |
9279-9281 application/pdf |
dc.source.none.fl_str_mv |
Scopus reponame:Repositório Institucional da UNESP instname:Universidade Estadual Paulista (UNESP) instacron:UNESP |
instname_str |
Universidade Estadual Paulista (UNESP) |
instacron_str |
UNESP |
institution |
UNESP |
reponame_str |
Repositório Institucional da UNESP |
collection |
Repositório Institucional da UNESP |
repository.name.fl_str_mv |
Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP) |
repository.mail.fl_str_mv |
|
_version_ |
1808128600566661120 |