Many-Body Perturbation Theory with Localized Orbitals: Accounting for Localization Diagrams as Integral Dressing

[Image: see text] We argue that the so-called localization diagrams, originating from off-diagonal Fockian elements, do not have to be dealt with explicitly in the Davidson–Kapuy many-body perturbation theory with localized orbitals but can be accounted for by dressed two-electron integrals.

Detalles Bibliográficos
Autores principales: Surján, Péter R., Szabados, Ágnes
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9295124/
https://www.ncbi.nlm.nih.gov/pubmed/35441515
http://dx.doi.org/10.1021/acs.jctc.2c00120
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author Surján, Péter R.
Szabados, Ágnes
author_facet Surján, Péter R.
Szabados, Ágnes
author_sort Surján, Péter R.
collection PubMed
description [Image: see text] We argue that the so-called localization diagrams, originating from off-diagonal Fockian elements, do not have to be dealt with explicitly in the Davidson–Kapuy many-body perturbation theory with localized orbitals but can be accounted for by dressed two-electron integrals.
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spelling pubmed-92951242022-07-20 Many-Body Perturbation Theory with Localized Orbitals: Accounting for Localization Diagrams as Integral Dressing Surján, Péter R. Szabados, Ágnes J Chem Theory Comput [Image: see text] We argue that the so-called localization diagrams, originating from off-diagonal Fockian elements, do not have to be dealt with explicitly in the Davidson–Kapuy many-body perturbation theory with localized orbitals but can be accounted for by dressed two-electron integrals. American Chemical Society 2022-04-20 2022-05-10 /pmc/articles/PMC9295124/ /pubmed/35441515 http://dx.doi.org/10.1021/acs.jctc.2c00120 Text en © 2022 American Chemical Society https://creativecommons.org/licenses/by-nc-nd/4.0/Permits non-commercial access and re-use, provided that author attribution and integrity are maintained; but does not permit creation of adaptations or other derivative works (https://creativecommons.org/licenses/by-nc-nd/4.0/).
spellingShingle Surján, Péter R.
Szabados, Ágnes
Many-Body Perturbation Theory with Localized Orbitals: Accounting for Localization Diagrams as Integral Dressing
title Many-Body Perturbation Theory with Localized Orbitals: Accounting for Localization Diagrams as Integral Dressing
title_full Many-Body Perturbation Theory with Localized Orbitals: Accounting for Localization Diagrams as Integral Dressing
title_fullStr Many-Body Perturbation Theory with Localized Orbitals: Accounting for Localization Diagrams as Integral Dressing
title_full_unstemmed Many-Body Perturbation Theory with Localized Orbitals: Accounting for Localization Diagrams as Integral Dressing
title_short Many-Body Perturbation Theory with Localized Orbitals: Accounting for Localization Diagrams as Integral Dressing
title_sort many-body perturbation theory with localized orbitals: accounting for localization diagrams as integral dressing
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9295124/
https://www.ncbi.nlm.nih.gov/pubmed/35441515
http://dx.doi.org/10.1021/acs.jctc.2c00120
work_keys_str_mv AT surjanpeterr manybodyperturbationtheorywithlocalizedorbitalsaccountingforlocalizationdiagramsasintegraldressing
AT szabadosagnes manybodyperturbationtheorywithlocalizedorbitalsaccountingforlocalizationdiagramsasintegraldressing

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