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
- Institución
- Consejo Nacional de Investigaciones Científicas y Técnicas
- OAI Identificador
- oai:ri.conicet.gov.ar:11336/10374
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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) |
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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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13.070432 |