A cluster algorithm for Monte Carlo simulation at constant pressure

We propose an efficient algorithm to sample the volume in Monte Carlo simulations in the isobaric-isothermal ensemble. The method is designed to be applied in the simulation of hard-core models at high density. The algorithm is based in the generation of clusters of particles. At the volume change s...

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Detalles Bibliográficos
Autor: Almarza, Noé G.
Tipo de recurso: artículo
Fecha de publicación:2009
País:España
Institución:Consejo Superior de Investigaciones Científicas (CSIC)
Repositorio:DIGITAL.CSIC. Repositorio Institucional del CSIC
OAI Identifier:oai:digital.csic.es:10261/17854
Acceso en línea:http://hdl.handle.net/10261/17854
Access Level:acceso abierto
Palabra clave:Monte Carlo
Cluster algorithm
Simulation
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spelling A cluster algorithm for Monte Carlo simulation at constant pressureAlmarza, Noé G.Monte CarloCluster algorithmSimulationWe propose an efficient algorithm to sample the volume in Monte Carlo simulations in the isobaric-isothermal ensemble. The method is designed to be applied in the simulation of hard-core models at high density. The algorithm is based in the generation of clusters of particles. At the volume change step, the distances between pairs of particles belonging to the same cluster do not change. This is done by rescaling the positions of the center of mass of each cluster instead of the position of each individual particle. We have tested the performance of the algorithm by simulating fluid and solid phases of hard spheres, finding that in both cases the algorithm is much more efficient than the standard procedure. Moreover, the efficiency of the method measured in terms of correlation ”time” does not depend on the system size in contrast with the standard method, in which the sampling becomes rapidly inefficient as the system size increases. We have used the procedure to compute with high precision the equation of state of the face-centered-cubic phase of the hard sphere system for different system sizes. Using these results we have estimated the equation of state at the thermodynamic limit. The results are compared to different equations of state proposed in literatureDirección General de Investigación Científica y Técnica under Grant No. MAT2007-65711-C04-04 Dirección General de Universidades e Investigación de la Comunidad de Madrid, MOSSNOHO-CM, S0505/ESP/0299Peer reviewedAmerican Institute of Physics200920092009info:eu-repo/semantics/articlehttp://purl.org/coar/resource_type/c_6501162175 bytesapplication/pdfhttp://hdl.handle.net/10261/17854reponame:DIGITAL.CSIC. Repositorio Institucional del CSICinstname:Consejo Superior de Investigaciones Científicas (CSIC)Ingléshttp://dx.doi.org/10.1063/1.3133328info:eu-repo/semantics/openAccessoai:digital.csic.es:10261/178542026-05-22T06:33:51Z
dc.title.none.fl_str_mv A cluster algorithm for Monte Carlo simulation at constant pressure
title A cluster algorithm for Monte Carlo simulation at constant pressure
spellingShingle A cluster algorithm for Monte Carlo simulation at constant pressure
Almarza, Noé G.
Monte Carlo
Cluster algorithm
Simulation
title_short A cluster algorithm for Monte Carlo simulation at constant pressure
title_full A cluster algorithm for Monte Carlo simulation at constant pressure
title_fullStr A cluster algorithm for Monte Carlo simulation at constant pressure
title_full_unstemmed A cluster algorithm for Monte Carlo simulation at constant pressure
title_sort A cluster algorithm for Monte Carlo simulation at constant pressure
dc.creator.none.fl_str_mv Almarza, Noé G.
author Almarza, Noé G.
author_facet Almarza, Noé G.
author_role author
dc.subject.none.fl_str_mv Monte Carlo
Cluster algorithm
Simulation
topic Monte Carlo
Cluster algorithm
Simulation
description We propose an efficient algorithm to sample the volume in Monte Carlo simulations in the isobaric-isothermal ensemble. The method is designed to be applied in the simulation of hard-core models at high density. The algorithm is based in the generation of clusters of particles. At the volume change step, the distances between pairs of particles belonging to the same cluster do not change. This is done by rescaling the positions of the center of mass of each cluster instead of the position of each individual particle. We have tested the performance of the algorithm by simulating fluid and solid phases of hard spheres, finding that in both cases the algorithm is much more efficient than the standard procedure. Moreover, the efficiency of the method measured in terms of correlation ”time” does not depend on the system size in contrast with the standard method, in which the sampling becomes rapidly inefficient as the system size increases. We have used the procedure to compute with high precision the equation of state of the face-centered-cubic phase of the hard sphere system for different system sizes. Using these results we have estimated the equation of state at the thermodynamic limit. The results are compared to different equations of state proposed in literature
publishDate 2009
dc.date.none.fl_str_mv 2009
2009
2009
dc.type.none.fl_str_mv info:eu-repo/semantics/article
http://purl.org/coar/resource_type/c_6501
format article
dc.identifier.none.fl_str_mv http://hdl.handle.net/10261/17854
url http://hdl.handle.net/10261/17854
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv http://dx.doi.org/10.1063/1.3133328
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv 162175 bytes
application/pdf
dc.publisher.none.fl_str_mv American Institute of Physics
publisher.none.fl_str_mv American Institute of Physics
dc.source.none.fl_str_mv reponame:DIGITAL.CSIC. Repositorio Institucional del CSIC
instname:Consejo Superior de Investigaciones Científicas (CSIC)
instname_str Consejo Superior de Investigaciones Científicas (CSIC)
reponame_str DIGITAL.CSIC. Repositorio Institucional del CSIC
collection DIGITAL.CSIC. Repositorio Institucional del CSIC
repository.name.fl_str_mv
repository.mail.fl_str_mv
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