Excited states dynamics in time-dependent density functional theory: High-field molecular dissociation and harmonic generation

arXiv:cond-mat/0206307

Detalhes bibliográficos
Autores: Castro, Alberto, Marques, Miguel A. L., Alonso, J. A., Bertsch, George F., Rubio, Angel
Formato: artículo
Estado:Versión enviada para evaluación y publicación
Fecha de publicación:2004
País:España
Recursos:Consejo Superior de Investigaciones Científicas (CSIC)
Repositorio:DIGITAL.CSIC. Repositorio Institucional del CSIC
OAI Identifier:oai:digital.csic.es:10261/98229
Acesso em linha:http://hdl.handle.net/10261/98229
Access Level:acceso abierto
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spelling Excited states dynamics in time-dependent density functional theory: High-field molecular dissociation and harmonic generationCastro, AlbertoMarques, Miguel A. L.Alonso, J. A.Bertsch, George F.Rubio, AngelarXiv:cond-mat/0206307We present numerical simulations of femtosecond laser induced dynamics of some selected simple molecules - hydrogen, singly ionized sodium dimer, singly ionized helium trimer and lithium cyanide. The simulations were performed within a real-space, real-time, implementation of time-dependent density functional theory (TDDFT). High harmonic generation, Coulomb explosion and laser induced photodissociation are observed. The scheme also describes non-adiabatic effects, such as the appearance of even harmonics for homopolar but isotopically asymmetric dimers, even if the ions are treated classically. This TDDFT-based method is reliable, scalable, and extensible to other phenomena such as photoisomerization, molecular transport and chemical reactivity.This work was supported by the European Community Research Training Networks NANOPHASE (HPRN-CT-2000-00167) and COMELCAN (HPRN-CT-2000-00128), by the Spanish MCyT (MAT2001-0946 and MAT2002-04499), by the University of the Basque Country (9/UPV 00206.215-13639/2001). The computer time was granted by CEPBA (Barcelona) and DIPC. GB acknowledges support by the US Department of Energy under Contract No. E-FG-06-90ER-411132.Peer ReviewedSpringer Nature2014201420042014info:eu-repo/semantics/articlehttp://purl.org/coar/resource_type/c_6501Preprintinfo:eu-repo/semantics/submittedVersionhttp://hdl.handle.net/10261/98229reponame:DIGITAL.CSIC. Repositorio Institucional del CSICinstname:Consejo Superior de Investigaciones Científicas (CSIC)Ingléshttp:dx.doi.org/10.1140/epjd/e2003-00306-3info:eu-repo/semantics/openAccessoai:digital.csic.es:10261/982292026-05-22T06:33:51Z
dc.title.none.fl_str_mv Excited states dynamics in time-dependent density functional theory: High-field molecular dissociation and harmonic generation
title Excited states dynamics in time-dependent density functional theory: High-field molecular dissociation and harmonic generation
spellingShingle Excited states dynamics in time-dependent density functional theory: High-field molecular dissociation and harmonic generation
Castro, Alberto
title_short Excited states dynamics in time-dependent density functional theory: High-field molecular dissociation and harmonic generation
title_full Excited states dynamics in time-dependent density functional theory: High-field molecular dissociation and harmonic generation
title_fullStr Excited states dynamics in time-dependent density functional theory: High-field molecular dissociation and harmonic generation
title_full_unstemmed Excited states dynamics in time-dependent density functional theory: High-field molecular dissociation and harmonic generation
title_sort Excited states dynamics in time-dependent density functional theory: High-field molecular dissociation and harmonic generation
dc.creator.none.fl_str_mv Castro, Alberto
Marques, Miguel A. L.
Alonso, J. A.
Bertsch, George F.
Rubio, Angel
author Castro, Alberto
author_facet Castro, Alberto
Marques, Miguel A. L.
Alonso, J. A.
Bertsch, George F.
Rubio, Angel
author_role author
author2 Marques, Miguel A. L.
Alonso, J. A.
Bertsch, George F.
Rubio, Angel
author2_role author
author
author
author
description arXiv:cond-mat/0206307
publishDate 2004
dc.date.none.fl_str_mv 2004
2014
2014
2014
dc.type.none.fl_str_mv info:eu-repo/semantics/article
http://purl.org/coar/resource_type/c_6501
Preprint
info:eu-repo/semantics/submittedVersion
format article
status_str submittedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/10261/98229
url http://hdl.handle.net/10261/98229
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv http:dx.doi.org/10.1140/epjd/e2003-00306-3
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.publisher.none.fl_str_mv Springer Nature
publisher.none.fl_str_mv Springer Nature
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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score 15,812455

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