A study of the relationships between unpaired electron density, spin-density and cumulant matrices

This work describes the derivation of simple relationships between the density matrix of effectively unpaired electrons and the spin-density matrix in N-electron systems. The link between both devices turns out to be the one-electron matrix arising from the diagonal contraction of the cumulant matri...

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Detalles Bibliográficos
Autores principales:	Lain, L., Torre, A., Alcoba, D.R., Bochicchio, R.C.
Formato:	JOUR
Materias:	Cumulant matrices Electron correlation Reduced density matrices
Acceso en línea:	http://hdl.handle.net/20.500.12110/paper_1432881X_v128_n4_p405_Lain
Aporte de:	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

id	todo:paper_1432881X_v128_n4_p405_Lain
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spelling	todo:paper_1432881X_v128_n4_p405_Lain2023-10-03T16:14:04Z A study of the relationships between unpaired electron density, spin-density and cumulant matrices Lain, L. Torre, A. Alcoba, D.R. Bochicchio, R.C. Cumulant matrices Electron correlation Reduced density matrices This work describes the derivation of simple relationships between the density matrix of effectively unpaired electrons and the spin-density matrix in N-electron systems. The link between both devices turns out to be the one-electron matrix arising from the diagonal contraction of the cumulant matrix corresponding to the second-order reduced density matrix. We study some features of this contracted matrix, showing its usefulness to describe the electronic correlation. Numerical determinations performed in selected systems with different spin symmetries confirm the theoretical predictions. © 2010 Springer-Verlag. Fil:Bochicchio, R.C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_1432881X_v128_n4_p405_Lain
institution	Universidad de Buenos Aires
institution_str	I-28
repository_str	R-134
collection	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic	Cumulant matrices Electron correlation Reduced density matrices
spellingShingle	Cumulant matrices Electron correlation Reduced density matrices Lain, L. Torre, A. Alcoba, D.R. Bochicchio, R.C. A study of the relationships between unpaired electron density, spin-density and cumulant matrices
topic_facet	Cumulant matrices Electron correlation Reduced density matrices
description	This work describes the derivation of simple relationships between the density matrix of effectively unpaired electrons and the spin-density matrix in N-electron systems. The link between both devices turns out to be the one-electron matrix arising from the diagonal contraction of the cumulant matrix corresponding to the second-order reduced density matrix. We study some features of this contracted matrix, showing its usefulness to describe the electronic correlation. Numerical determinations performed in selected systems with different spin symmetries confirm the theoretical predictions. © 2010 Springer-Verlag.
format	JOUR
author	Lain, L. Torre, A. Alcoba, D.R. Bochicchio, R.C.
author_facet	Lain, L. Torre, A. Alcoba, D.R. Bochicchio, R.C.
author_sort	Lain, L.
title	A study of the relationships between unpaired electron density, spin-density and cumulant matrices
title_short	A study of the relationships between unpaired electron density, spin-density and cumulant matrices
title_full	A study of the relationships between unpaired electron density, spin-density and cumulant matrices
title_fullStr	A study of the relationships between unpaired electron density, spin-density and cumulant matrices
title_full_unstemmed	A study of the relationships between unpaired electron density, spin-density and cumulant matrices
title_sort	study of the relationships between unpaired electron density, spin-density and cumulant matrices
url	http://hdl.handle.net/20.500.12110/paper_1432881X_v128_n4_p405_Lain
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A study of the relationships between unpaired electron density, spin-density and cumulant matrices

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