Correlated holes and their relationships with reduced density matrices and cumulants
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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Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_00219606_v122_n8_p_Bochicchio |
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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 |