Toward a QFT-based theory of atomic and molecular properties

Autores
Aucar, Gustavo Adolfo
Año de publicación
2014
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The search of a QED-based (and then QFT-based) formalism that brings solid grounds to the whole area of relativistic quantum chemistry was just implicit in the first decades of the quantum theory. During the last few years it was shown that it is still unclear how to derive a well-defined N-electron relativistic Hamiltonian, and also the way negative-energy states may contribute to the electron correlation. Furthermore the relationship among electron correlation and radiative QED corrections is even more difficult to guess. They are few of the fundamental problems that need to be solved before such a program of research be finished within the wavefunction approach to the quantum physics. The polarization propagator formalism was developed as an alternative approach to study atomic and molecular properties within both regimes, relativistic and nonrelativistic. In this article we expose how far away one can go today working with polarization propagators, till including QED (and afterwards QFT) effects. We will uncover its deepest formal origin, the path integral formalism, which explains why polarization propagators can be written formally the same in both regimes. This will also explain why the NR limit is obtained scaling the velocity of light to infinity. We shall introduce few basic aspects of elementary propagators to show what they have in common with polarization propagators. Then we shall remark the most important news that appears with the last ones. Within the relativistic regime the contributions of negative energy orbitals to the electron correlation are straightforwardly included. New insights on the relationship between spin and time-reversal operators are also given, together with an ansatz on how to consider both, QED and electron correlation effects on the same grounds. We focus here on the treatment of the NMR spectroscopic parameters within such a formalism, that is still not broadly used by the quantum chemistry community. Most of the other response properties can be treated in a similar manner.
Fil: Aucar, Gustavo Adolfo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Nordeste. Instituto de Modelado e Innovación Tecnológica; Argentina. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura; Argentina
Materia
Path Integral
Polarization Propagator
Qed
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/10374

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spelling Toward a QFT-based theory of atomic and molecular propertiesAucar, Gustavo AdolfoPath IntegralPolarization PropagatorQedhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1The search of a QED-based (and then QFT-based) formalism that brings solid grounds to the whole area of relativistic quantum chemistry was just implicit in the first decades of the quantum theory. During the last few years it was shown that it is still unclear how to derive a well-defined N-electron relativistic Hamiltonian, and also the way negative-energy states may contribute to the electron correlation. Furthermore the relationship among electron correlation and radiative QED corrections is even more difficult to guess. They are few of the fundamental problems that need to be solved before such a program of research be finished within the wavefunction approach to the quantum physics. The polarization propagator formalism was developed as an alternative approach to study atomic and molecular properties within both regimes, relativistic and nonrelativistic. In this article we expose how far away one can go today working with polarization propagators, till including QED (and afterwards QFT) effects. We will uncover its deepest formal origin, the path integral formalism, which explains why polarization propagators can be written formally the same in both regimes. This will also explain why the NR limit is obtained scaling the velocity of light to infinity. We shall introduce few basic aspects of elementary propagators to show what they have in common with polarization propagators. Then we shall remark the most important news that appears with the last ones. Within the relativistic regime the contributions of negative energy orbitals to the electron correlation are straightforwardly included. New insights on the relationship between spin and time-reversal operators are also given, together with an ansatz on how to consider both, QED and electron correlation effects on the same grounds. We focus here on the treatment of the NMR spectroscopic parameters within such a formalism, that is still not broadly used by the quantum chemistry community. Most of the other response properties can be treated in a similar manner.Fil: Aucar, Gustavo Adolfo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Nordeste. Instituto de Modelado e Innovación Tecnológica; Argentina. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura; ArgentinaRoyal Society Of Chemistry2014-03info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/10374Aucar, Gustavo Adolfo; Toward a QFT-based theory of atomic and molecular properties; Royal Society Of Chemistry; Physical Chemistry Chemical Physics; 16; 3-2014; 4420-44381463-9076enginfo:eu-repo/semantics/altIdentifier/doi/10.1039/c3cp52685binfo:eu-repo/semantics/altIdentifier/url/http://pubs.rsc.org/en/Content/ArticleLanding/2014/CP/C3CP52685B#!divAbstractinfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T09:36:07Zoai:ri.conicet.gov.ar:11336/10374instacron: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 09:36:07.68CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Toward a QFT-based theory of atomic and molecular properties
title Toward a QFT-based theory of atomic and molecular properties
spellingShingle Toward a QFT-based theory of atomic and molecular properties
Aucar, Gustavo Adolfo
Path Integral
Polarization Propagator
Qed
title_short Toward a QFT-based theory of atomic and molecular properties
title_full Toward a QFT-based theory of atomic and molecular properties
title_fullStr Toward a QFT-based theory of atomic and molecular properties
title_full_unstemmed Toward a QFT-based theory of atomic and molecular properties
title_sort Toward a QFT-based theory of atomic and molecular properties
dc.creator.none.fl_str_mv Aucar, Gustavo Adolfo
author Aucar, Gustavo Adolfo
author_facet Aucar, Gustavo Adolfo
author_role author
dc.subject.none.fl_str_mv Path Integral
Polarization Propagator
Qed
topic Path Integral
Polarization Propagator
Qed
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv The search of a QED-based (and then QFT-based) formalism that brings solid grounds to the whole area of relativistic quantum chemistry was just implicit in the first decades of the quantum theory. During the last few years it was shown that it is still unclear how to derive a well-defined N-electron relativistic Hamiltonian, and also the way negative-energy states may contribute to the electron correlation. Furthermore the relationship among electron correlation and radiative QED corrections is even more difficult to guess. They are few of the fundamental problems that need to be solved before such a program of research be finished within the wavefunction approach to the quantum physics. The polarization propagator formalism was developed as an alternative approach to study atomic and molecular properties within both regimes, relativistic and nonrelativistic. In this article we expose how far away one can go today working with polarization propagators, till including QED (and afterwards QFT) effects. We will uncover its deepest formal origin, the path integral formalism, which explains why polarization propagators can be written formally the same in both regimes. This will also explain why the NR limit is obtained scaling the velocity of light to infinity. We shall introduce few basic aspects of elementary propagators to show what they have in common with polarization propagators. Then we shall remark the most important news that appears with the last ones. Within the relativistic regime the contributions of negative energy orbitals to the electron correlation are straightforwardly included. New insights on the relationship between spin and time-reversal operators are also given, together with an ansatz on how to consider both, QED and electron correlation effects on the same grounds. We focus here on the treatment of the NMR spectroscopic parameters within such a formalism, that is still not broadly used by the quantum chemistry community. Most of the other response properties can be treated in a similar manner.
Fil: Aucar, Gustavo Adolfo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Nordeste. Instituto de Modelado e Innovación Tecnológica; Argentina. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura; Argentina
description The search of a QED-based (and then QFT-based) formalism that brings solid grounds to the whole area of relativistic quantum chemistry was just implicit in the first decades of the quantum theory. During the last few years it was shown that it is still unclear how to derive a well-defined N-electron relativistic Hamiltonian, and also the way negative-energy states may contribute to the electron correlation. Furthermore the relationship among electron correlation and radiative QED corrections is even more difficult to guess. They are few of the fundamental problems that need to be solved before such a program of research be finished within the wavefunction approach to the quantum physics. The polarization propagator formalism was developed as an alternative approach to study atomic and molecular properties within both regimes, relativistic and nonrelativistic. In this article we expose how far away one can go today working with polarization propagators, till including QED (and afterwards QFT) effects. We will uncover its deepest formal origin, the path integral formalism, which explains why polarization propagators can be written formally the same in both regimes. This will also explain why the NR limit is obtained scaling the velocity of light to infinity. We shall introduce few basic aspects of elementary propagators to show what they have in common with polarization propagators. Then we shall remark the most important news that appears with the last ones. Within the relativistic regime the contributions of negative energy orbitals to the electron correlation are straightforwardly included. New insights on the relationship between spin and time-reversal operators are also given, together with an ansatz on how to consider both, QED and electron correlation effects on the same grounds. We focus here on the treatment of the NMR spectroscopic parameters within such a formalism, that is still not broadly used by the quantum chemistry community. Most of the other response properties can be treated in a similar manner.
publishDate 2014
dc.date.none.fl_str_mv 2014-03
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/11336/10374
Aucar, Gustavo Adolfo; Toward a QFT-based theory of atomic and molecular properties; Royal Society Of Chemistry; Physical Chemistry Chemical Physics; 16; 3-2014; 4420-4438
1463-9076
url http://hdl.handle.net/11336/10374
identifier_str_mv Aucar, Gustavo Adolfo; Toward a QFT-based theory of atomic and molecular properties; Royal Society Of Chemistry; Physical Chemistry Chemical Physics; 16; 3-2014; 4420-4438
1463-9076
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1039/c3cp52685b
info:eu-repo/semantics/altIdentifier/url/http://pubs.rsc.org/en/Content/ArticleLanding/2014/CP/C3CP52685B#!divAbstract
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv 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
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