Exact time-dependent density-functional theory for nonperturbative dynamics of the helium atom

By inverting the time-dependent Kohn-Sham equation for a numerically exact dynamics of the helium atom, we show that the dynamical step and peak features of the exact correlation potential found previously in one-dimensional models persist for real three-dimensional systems. We demonstrate that the...

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Detalles Bibliográficos
Autores: Dar, Davood, Lacombe, Lionel, Feist, Johannes, Maitra, Neepa T.
Tipo de recurso: artículo
Fecha de publicación:2021
País:España
Institución:Universidad Autónoma de Madrid
Repositorio:Biblos-e Archivo. Repositorio Institucional de la UAM
Idioma:inglés
OAI Identifier:oai:repositorio.uam.es:10486/699182
Acceso en línea:http://hdl.handle.net/10486/699182
https://dx.doi.org/10.1103/PhysRevA.104.032821
Access Level:acceso abierto
Palabra clave:Nonperturbative
Helium atom
Kohn-Sham
Física
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spelling Exact time-dependent density-functional theory for nonperturbative dynamics of the helium atomDar, DavoodLacombe, LionelFeist, JohannesMaitra, Neepa T.NonperturbativeHelium atomKohn-ShamFísicaBy inverting the time-dependent Kohn-Sham equation for a numerically exact dynamics of the helium atom, we show that the dynamical step and peak features of the exact correlation potential found previously in one-dimensional models persist for real three-dimensional systems. We demonstrate that the Kohn-Sham and true current densities differ by a rotational component. The results have direct implications for approximate time-dependent density functional theory calculations of atoms and molecules in strong fields, emphasizing the need to go beyond the adiabatic approximation, and highlighting caution in the quantitative use of the Kohn-Sham currentFinancial support from the National Science Foundation Award No. CHE-1940333 (DD) and from the Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences under Award No. DESC0020044 (NTM, LL) are gratefully acknowledged. J.F. acknowledges financial support from the European Research Council through Grant No. ERC-2016- StG-714870, and by the Spanish Ministry for Science, Innovation, and Universities: Agencia Estatal de Investigación through Grant No. RTI2018-099737-B-I00American Physical SocietyDepartamento de Física Teórica de la Materia CondensadaFacultad de Ciencias20212021-09-22research articlehttp://purl.org/coar/resource_type/c_2df8fbb1VoRhttp://purl.org/coar/version/c_970fb48d4fbd8a85info:eu-repo/semantics/articleapplication/pdfhttp://hdl.handle.net/10486/699182https://dx.doi.org/10.1103/PhysRevA.104.032821reponame:Biblos-e Archivo. Repositorio Institucional de la UAMinstname:Universidad Autónoma de MadridInglésengEuropean Commission http://dx.doi.org/10.13039/501100000780 Horizon 2020 Framework Programme 714870open accesshttp://purl.org/coar/access_right/c_abf2info:eu-repo/semantics/openAccessoai:repositorio.uam.es:10486/6991822026-06-23T12:46:27Z
dc.title.none.fl_str_mv Exact time-dependent density-functional theory for nonperturbative dynamics of the helium atom
title Exact time-dependent density-functional theory for nonperturbative dynamics of the helium atom
spellingShingle Exact time-dependent density-functional theory for nonperturbative dynamics of the helium atom
Dar, Davood
Nonperturbative
Helium atom
Kohn-Sham
Física
title_short Exact time-dependent density-functional theory for nonperturbative dynamics of the helium atom
title_full Exact time-dependent density-functional theory for nonperturbative dynamics of the helium atom
title_fullStr Exact time-dependent density-functional theory for nonperturbative dynamics of the helium atom
title_full_unstemmed Exact time-dependent density-functional theory for nonperturbative dynamics of the helium atom
title_sort Exact time-dependent density-functional theory for nonperturbative dynamics of the helium atom
dc.creator.none.fl_str_mv Dar, Davood
Lacombe, Lionel
Feist, Johannes
Maitra, Neepa T.
author Dar, Davood
author_facet Dar, Davood
Lacombe, Lionel
Feist, Johannes
Maitra, Neepa T.
author_role author
author2 Lacombe, Lionel
Feist, Johannes
Maitra, Neepa T.
author2_role author
author
author
dc.contributor.none.fl_str_mv Departamento de Física Teórica de la Materia Condensada
Facultad de Ciencias
dc.subject.none.fl_str_mv Nonperturbative
Helium atom
Kohn-Sham
Física
topic Nonperturbative
Helium atom
Kohn-Sham
Física
description By inverting the time-dependent Kohn-Sham equation for a numerically exact dynamics of the helium atom, we show that the dynamical step and peak features of the exact correlation potential found previously in one-dimensional models persist for real three-dimensional systems. We demonstrate that the Kohn-Sham and true current densities differ by a rotational component. The results have direct implications for approximate time-dependent density functional theory calculations of atoms and molecules in strong fields, emphasizing the need to go beyond the adiabatic approximation, and highlighting caution in the quantitative use of the Kohn-Sham current
publishDate 2021
dc.date.none.fl_str_mv 2021
2021-09-22
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/10486/699182
https://dx.doi.org/10.1103/PhysRevA.104.032821
url http://hdl.handle.net/10486/699182
https://dx.doi.org/10.1103/PhysRevA.104.032821
dc.language.none.fl_str_mv Inglés
eng
language_invalid_str_mv Inglés
language eng
dc.relation.none.fl_str_mv European Commission http://dx.doi.org/10.13039/501100000780 Horizon 2020 Framework Programme 714870
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 Physical Society
publisher.none.fl_str_mv American Physical Society
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 15,228081

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