A chain-of-states acceleration method for the efficient location of minimum energy paths

We describe a robust and efficient chain-of-states method for computing Minimum Energy Paths (MEPs) associated to barrier-crossing events in poly-atomic systems, which we call the acceleration method. The path is parametrized in terms of a continuous variable t ∈ [0, 1] that plays the role of time....

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Detalles Bibliográficos
Autores: Hernández, Eduardo R., Herrero, Carlos P., Soler Torroja, José María
Tipo de recurso: artículo
Fecha de publicación:2015
País:España
Institución:Universidad Autónoma de Madrid
Repositorio:Biblos-e Archivo. Repositorio Institucional de la UAM
Idioma:inglés
OAI Identifier:oai:repositorio.uam.es:10486/675801
Acceso en línea:http://hdl.handle.net/10486/675801
https://dx.doi.org/10.1063/1.4935110
Access Level:acceso abierto
Palabra clave:Interpolation
Boundary value problems
Eigenvalues
Polymers
Carbon
Física
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spelling A chain-of-states acceleration method for the efficient location of minimum energy pathsHernández, Eduardo R.Herrero, Carlos P.Soler Torroja, José MaríaInterpolationBoundary value problemsEigenvaluesPolymersCarbonFísicaWe describe a robust and efficient chain-of-states method for computing Minimum Energy Paths (MEPs) associated to barrier-crossing events in poly-atomic systems, which we call the acceleration method. The path is parametrized in terms of a continuous variable t ∈ [0, 1] that plays the role of time. In contrast to previous chain-of-states algorithms such as the nudged elastic band or string methods, where the positions of the states in the chain are taken as variational parameters in the search for the MEP, our strategy is to formulate the problem in terms of the second derivatives of the coordinates with respect to t, i.e., the state accelerations. We show this to result in a very simple and efficient method for determining the MEP. We describe the application of the method to a series of test cases, including two low-dimensional problems and the Stone-Wales transformation in C60This work has been supported by the Spanish Research and Innovation Office through Project Nos. FIS2012-31713 and FIS2012-37549American Institute of Physics IncDepartamento de Física de la Materia CondensadaFacultad de Ciencias20152015-11-09research articlehttp://purl.org/coar/resource_type/c_2df8fbb1VoRhttp://purl.org/coar/version/c_970fb48d4fbd8a85info:eu-repo/semantics/articleapplication/pdfhttp://hdl.handle.net/10486/675801https://dx.doi.org/10.1063/1.4935110reponame:Biblos-e Archivo. Repositorio Institucional de la UAMinstname:Universidad Autónoma de MadridInglésengopen accesshttp://purl.org/coar/access_right/c_abf2info:eu-repo/semantics/openAccessoai:repositorio.uam.es:10486/6758012026-06-23T12:46:27Z
dc.title.none.fl_str_mv A chain-of-states acceleration method for the efficient location of minimum energy paths
title A chain-of-states acceleration method for the efficient location of minimum energy paths
spellingShingle A chain-of-states acceleration method for the efficient location of minimum energy paths
Hernández, Eduardo R.
Interpolation
Boundary value problems
Eigenvalues
Polymers
Carbon
Física
title_short A chain-of-states acceleration method for the efficient location of minimum energy paths
title_full A chain-of-states acceleration method for the efficient location of minimum energy paths
title_fullStr A chain-of-states acceleration method for the efficient location of minimum energy paths
title_full_unstemmed A chain-of-states acceleration method for the efficient location of minimum energy paths
title_sort A chain-of-states acceleration method for the efficient location of minimum energy paths
dc.creator.none.fl_str_mv Hernández, Eduardo R.
Herrero, Carlos P.
Soler Torroja, José María
author Hernández, Eduardo R.
author_facet Hernández, Eduardo R.
Herrero, Carlos P.
Soler Torroja, José María
author_role author
author2 Herrero, Carlos P.
Soler Torroja, José María
author2_role author
author
dc.contributor.none.fl_str_mv Departamento de Física de la Materia Condensada
Facultad de Ciencias
dc.subject.none.fl_str_mv Interpolation
Boundary value problems
Eigenvalues
Polymers
Carbon
Física
topic Interpolation
Boundary value problems
Eigenvalues
Polymers
Carbon
Física
description We describe a robust and efficient chain-of-states method for computing Minimum Energy Paths (MEPs) associated to barrier-crossing events in poly-atomic systems, which we call the acceleration method. The path is parametrized in terms of a continuous variable t ∈ [0, 1] that plays the role of time. In contrast to previous chain-of-states algorithms such as the nudged elastic band or string methods, where the positions of the states in the chain are taken as variational parameters in the search for the MEP, our strategy is to formulate the problem in terms of the second derivatives of the coordinates with respect to t, i.e., the state accelerations. We show this to result in a very simple and efficient method for determining the MEP. We describe the application of the method to a series of test cases, including two low-dimensional problems and the Stone-Wales transformation in C60
publishDate 2015
dc.date.none.fl_str_mv 2015
2015-11-09
dc.type.none.fl_str_mv research article
http://purl.org/coar/resource_type/c_2df8fbb1
VoR
http://purl.org/coar/version/c_970fb48d4fbd8a85
dc.type.openaire.fl_str_mv info:eu-repo/semantics/article
format article
dc.identifier.none.fl_str_mv http://hdl.handle.net/10486/675801
https://dx.doi.org/10.1063/1.4935110
url http://hdl.handle.net/10486/675801
https://dx.doi.org/10.1063/1.4935110
dc.language.none.fl_str_mv Inglés
eng
language_invalid_str_mv Inglés
language eng
dc.rights.none.fl_str_mv open access
http://purl.org/coar/access_right/c_abf2
dc.rights.openaire.fl_str_mv info:eu-repo/semantics/openAccess
rights_invalid_str_mv open access
http://purl.org/coar/access_right/c_abf2
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv American Institute of Physics Inc
publisher.none.fl_str_mv American Institute of Physics Inc
dc.source.none.fl_str_mv reponame:Biblos-e Archivo. Repositorio Institucional de la UAM
instname:Universidad Autónoma de Madrid
instname_str Universidad Autónoma de Madrid
reponame_str Biblos-e Archivo. Repositorio Institucional de la UAM
collection Biblos-e Archivo. Repositorio Institucional de la UAM
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15.301603

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