Correlated holes and their relationships with reduced density matrices and cumulants

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This paper describes a matrix formulation for the correlated hole theory within the framework of the domain-averaged model in many electron systems (atoms, molecules, condensed matter, etc.). General relationships between this quantity and one-particle reduced density matrices for any independent pa...

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Autores principales: Bochicchio, R.C., Torre, A., Lain, L.
Formato: Artículo publishedVersion
Lenguaje:Inglés
Publicado: 2005
Materias:
Condensed matter
Cumulants
Molecular systems
Quantum fields
Computational methods
Correlation methods
Electrons
Functions
Mathematical models
Matrix algebra
Quantum theory
Molecular physics
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_00219606_v122_n8_p_Bochicchio
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id paperaa:paper_00219606_v122_n8_p_Bochicchio
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spelling paperaa:paper_00219606_v122_n8_p_Bochicchio2023-06-12T16:43:12Z Correlated holes and their relationships with reduced density matrices and cumulants J Chem Phys 2005;122(8) Bochicchio, R.C. Torre, A. Lain, L. Condensed matter Cumulants Molecular systems Quantum fields Computational methods Correlation methods Electrons Functions Mathematical models Matrix algebra Quantum theory Molecular physics This paper describes a matrix formulation for the correlated hole theory within the framework of the domain-averaged model in many electron systems (atoms, molecules, condensed matter, etc.). General relationships between this quantity and one-particle reduced density matrices for any independent particle or correlated state functions are presented. This formulation turns out to be suitable for computational purposes due to the straightforward introduction of cumulants of two-particle reduced density matrices within the quantum field structure. Numerical calculations in selected simple molecular systems have been performed in order to determine preliminary correlated values for such a quantity. Fil:Bochicchio, R.C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. 2005 info:eu-repo/semantics/article info:ar-repo/semantics/artículo info:eu-repo/semantics/publishedVersion application/pdf eng info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_00219606_v122_n8_p_Bochicchio
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
language Inglés
orig_language_str_mv eng
topic Condensed matter
Cumulants
Molecular systems
Quantum fields
Computational methods
Correlation methods
Electrons
Functions
Mathematical models
Matrix algebra
Quantum theory
Molecular physics
spellingShingle Condensed matter
Cumulants
Molecular systems
Quantum fields
Computational methods
Correlation methods
Electrons
Functions
Mathematical models
Matrix algebra
Quantum theory
Molecular physics
Bochicchio, R.C.
Torre, A.
Lain, L.
Correlated holes and their relationships with reduced density matrices and cumulants
topic_facet Condensed matter
Cumulants
Molecular systems
Quantum fields
Computational methods
Correlation methods
Electrons
Functions
Mathematical models
Matrix algebra
Quantum theory
Molecular physics
description This paper describes a matrix formulation for the correlated hole theory within the framework of the domain-averaged model in many electron systems (atoms, molecules, condensed matter, etc.). General relationships between this quantity and one-particle reduced density matrices for any independent particle or correlated state functions are presented. This formulation turns out to be suitable for computational purposes due to the straightforward introduction of cumulants of two-particle reduced density matrices within the quantum field structure. Numerical calculations in selected simple molecular systems have been performed in order to determine preliminary correlated values for such a quantity.
format Artículo
Artículo
publishedVersion
author Bochicchio, R.C.
Torre, A.
Lain, L.
author_facet Bochicchio, R.C.
Torre, A.
Lain, L.
author_sort Bochicchio, R.C.
title Correlated holes and their relationships with reduced density matrices and cumulants
title_short Correlated holes and their relationships with reduced density matrices and cumulants
title_full Correlated holes and their relationships with reduced density matrices and cumulants
title_fullStr Correlated holes and their relationships with reduced density matrices and cumulants
title_full_unstemmed Correlated holes and their relationships with reduced density matrices and cumulants
title_sort correlated holes and their relationships with reduced density matrices and cumulants
publishDate 2005
url http://hdl.handle.net/20.500.12110/paper_00219606_v122_n8_p_Bochicchio
work_keys_str_mv AT bochicchiorc correlatedholesandtheirrelationshipswithreduceddensitymatricesandcumulants
AT torrea correlatedholesandtheirrelationshipswithreduceddensitymatricesandcumulants
AT lainl correlatedholesandtheirrelationshipswithreduceddensitymatricesandcumulants
_version_ 1769810083777085440

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