Exploring non-adiabatic approximations to the exchange-correlation functional of TDDFT

Autores
Fuks, Johanna Ildemar; Lacombe, Lionel; Nielsen, Søren E. B.; Maitra, Neepa T.
Año de publicación
2018
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
A decomposition of the exact exchange-correlation potential of time-dependent density functional theory into an interaction component and a kinetic component offers a new starting point for non-adiabatic approximations. The components are expressed in terms of the exchange-correlation hole and the difference between the one-body density matrix of the interacting and Kohn-Sham systems, which must be approximated in terms of quantities accessible from the Kohn-Sham evolution. We explore several preliminary approximations, evaluate their fulfillment of known exact conditions, and test their performance on simple model systems for which available exact solutions indicate the significance of going beyond the adiabatic approximation.
Fil: Fuks, Johanna Ildemar. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; Argentina
Fil: Lacombe, Lionel. University of New York; Estados Unidos
Fil: Nielsen, Søren E. B.. Max Planck Institute for the Structure and Dynamics of Matter; Alemania. Center for Free-Electron Laser Science; Alemania
Fil: Maitra, Neepa T.. University of New York; Estados Unidos
Materia
TDDFT
NON-ADIABATIC
EXCHANGE-CORRELATION
MEMORY
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/96768
Acceder
id CONICETDig_84c8afd27c876b0560c01db7e88209e2
oai_identifier_str oai:ri.conicet.gov.ar:11336/96768
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Exploring non-adiabatic approximations to the exchange-correlation functional of TDDFTFuks, Johanna IldemarLacombe, LionelNielsen, Søren E. B.Maitra, Neepa T.TDDFTNON-ADIABATICEXCHANGE-CORRELATIONMEMORYhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1A decomposition of the exact exchange-correlation potential of time-dependent density functional theory into an interaction component and a kinetic component offers a new starting point for non-adiabatic approximations. The components are expressed in terms of the exchange-correlation hole and the difference between the one-body density matrix of the interacting and Kohn-Sham systems, which must be approximated in terms of quantities accessible from the Kohn-Sham evolution. We explore several preliminary approximations, evaluate their fulfillment of known exact conditions, and test their performance on simple model systems for which available exact solutions indicate the significance of going beyond the adiabatic approximation.Fil: Fuks, Johanna Ildemar. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; ArgentinaFil: Lacombe, Lionel. University of New York; Estados UnidosFil: Nielsen, Søren E. B.. Max Planck Institute for the Structure and Dynamics of Matter; Alemania. Center for Free-Electron Laser Science; AlemaniaFil: Maitra, Neepa T.. University of New York; Estados UnidosRoyal Society of Chemistry2018-09info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/96768Fuks, Johanna Ildemar; Lacombe, Lionel; Nielsen, Søren E. B.; Maitra, Neepa T.; Exploring non-adiabatic approximations to the exchange-correlation functional of TDDFT; Royal Society of Chemistry; Physical Chemistry Chemical Physics; 20; 41; 9-2018; 26145-261601463-9076CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1039/c8cp03957ginfo:eu-repo/semantics/altIdentifier/url/https://pubs.rsc.org/en/content/articlelanding/2018/CP/C8CP03957G#!divAbstractinfo:eu-repo/semantics/altIdentifier/url/https://arxiv.org/abs/1806.10267info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T09:41:32Zoai:ri.conicet.gov.ar:11336/96768instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-09-29 09:41:33.338CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Exploring non-adiabatic approximations to the exchange-correlation functional of TDDFT
title Exploring non-adiabatic approximations to the exchange-correlation functional of TDDFT
spellingShingle Exploring non-adiabatic approximations to the exchange-correlation functional of TDDFT
Fuks, Johanna Ildemar
TDDFT
NON-ADIABATIC
EXCHANGE-CORRELATION
MEMORY
title_short Exploring non-adiabatic approximations to the exchange-correlation functional of TDDFT
title_full Exploring non-adiabatic approximations to the exchange-correlation functional of TDDFT
title_fullStr Exploring non-adiabatic approximations to the exchange-correlation functional of TDDFT
title_full_unstemmed Exploring non-adiabatic approximations to the exchange-correlation functional of TDDFT
title_sort Exploring non-adiabatic approximations to the exchange-correlation functional of TDDFT
dc.creator.none.fl_str_mv Fuks, Johanna Ildemar
Lacombe, Lionel
Nielsen, Søren E. B.
Maitra, Neepa T.
author Fuks, Johanna Ildemar
author_facet Fuks, Johanna Ildemar
Lacombe, Lionel
Nielsen, Søren E. B.
Maitra, Neepa T.
author_role author
author2 Lacombe, Lionel
Nielsen, Søren E. B.
Maitra, Neepa T.
author2_role author
author
author
dc.subject.none.fl_str_mv TDDFT
NON-ADIABATIC
EXCHANGE-CORRELATION
MEMORY
topic TDDFT
NON-ADIABATIC
EXCHANGE-CORRELATION
MEMORY
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv A decomposition of the exact exchange-correlation potential of time-dependent density functional theory into an interaction component and a kinetic component offers a new starting point for non-adiabatic approximations. The components are expressed in terms of the exchange-correlation hole and the difference between the one-body density matrix of the interacting and Kohn-Sham systems, which must be approximated in terms of quantities accessible from the Kohn-Sham evolution. We explore several preliminary approximations, evaluate their fulfillment of known exact conditions, and test their performance on simple model systems for which available exact solutions indicate the significance of going beyond the adiabatic approximation.
Fil: Fuks, Johanna Ildemar. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; Argentina
Fil: Lacombe, Lionel. University of New York; Estados Unidos
Fil: Nielsen, Søren E. B.. Max Planck Institute for the Structure and Dynamics of Matter; Alemania. Center for Free-Electron Laser Science; Alemania
Fil: Maitra, Neepa T.. University of New York; Estados Unidos
description A decomposition of the exact exchange-correlation potential of time-dependent density functional theory into an interaction component and a kinetic component offers a new starting point for non-adiabatic approximations. The components are expressed in terms of the exchange-correlation hole and the difference between the one-body density matrix of the interacting and Kohn-Sham systems, which must be approximated in terms of quantities accessible from the Kohn-Sham evolution. We explore several preliminary approximations, evaluate their fulfillment of known exact conditions, and test their performance on simple model systems for which available exact solutions indicate the significance of going beyond the adiabatic approximation.
publishDate 2018
dc.date.none.fl_str_mv 2018-09
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/96768
Fuks, Johanna Ildemar; Lacombe, Lionel; Nielsen, Søren E. B.; Maitra, Neepa T.; Exploring non-adiabatic approximations to the exchange-correlation functional of TDDFT; Royal Society of Chemistry; Physical Chemistry Chemical Physics; 20; 41; 9-2018; 26145-26160
1463-9076
CONICET Digital
CONICET
url http://hdl.handle.net/11336/96768
identifier_str_mv Fuks, Johanna Ildemar; Lacombe, Lionel; Nielsen, Søren E. B.; Maitra, Neepa T.; Exploring non-adiabatic approximations to the exchange-correlation functional of TDDFT; Royal Society of Chemistry; Physical Chemistry Chemical Physics; 20; 41; 9-2018; 26145-26160
1463-9076
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1039/c8cp03957g
info:eu-repo/semantics/altIdentifier/url/https://pubs.rsc.org/en/content/articlelanding/2018/CP/C8CP03957G#!divAbstract
info:eu-repo/semantics/altIdentifier/url/https://arxiv.org/abs/1806.10267
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
application/pdf
dc.publisher.none.fl_str_mv Royal Society of Chemistry
publisher.none.fl_str_mv Royal Society of Chemistry
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
_version_ 1844613311982731264
score 13.070432

Publicaciones similares