On the measure of electron correlation and entanglement in quantum chemistry based on the cumulant of the second-order reduced density matrix

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In this paper we propose a functional of the many-body cumulant of the second-order reduced density matrix within the spin-free formalism of quantum chemistry which quantifies the idea of electron correlation and allows one to detect spin entanglement. Its properties are rigorously stated and discus...

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Autores principales:	Alcoba, D.R., Bochicchio, R.C., Lain, L., Torre, A.
Formato:	Artículo publishedVersion
Lenguaje:	Inglés
Publicado:	2010
Materias:	Cumulants Dissociation process Equilibrium conformation Many-body Molecular systems Pure state Second-order reduced density Spin entanglement Dissociation Electron correlations Electron density measurement Quantum entanglement
Acceso en línea:	http://hdl.handle.net/20.500.12110/paper_00219606_v133_n14_p_Alcoba
Aporte de:	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

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spelling	paperaa:paper_00219606_v133_n14_p_Alcoba2023-06-12T16:43:22Z On the measure of electron correlation and entanglement in quantum chemistry based on the cumulant of the second-order reduced density matrix J Chem Phys 2010;133(14) Alcoba, D.R. Bochicchio, R.C. Lain, L. Torre, A. Cumulants Dissociation process Equilibrium conformation Many-body Molecular systems Pure state Second-order reduced density Spin entanglement Dissociation Electron correlations Electron density measurement Quantum entanglement In this paper we propose a functional of the many-body cumulant of the second-order reduced density matrix within the spin-free formalism of quantum chemistry which quantifies the idea of electron correlation and allows one to detect spin entanglement. Its properties are rigorously stated and discussed for spin-adapted pure states. Numerical determinations are performed for both equilibrium conformations and dissociation processes in molecular systems. © 2010 American Institute of Physics. Fil:Bochicchio, R.C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. 2010 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_v133_n14_p_Alcoba
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	Cumulants Dissociation process Equilibrium conformation Many-body Molecular systems Pure state Second-order reduced density Spin entanglement Dissociation Electron correlations Electron density measurement Quantum entanglement
spellingShingle	Cumulants Dissociation process Equilibrium conformation Many-body Molecular systems Pure state Second-order reduced density Spin entanglement Dissociation Electron correlations Electron density measurement Quantum entanglement Alcoba, D.R. Bochicchio, R.C. Lain, L. Torre, A. On the measure of electron correlation and entanglement in quantum chemistry based on the cumulant of the second-order reduced density matrix
topic_facet	Cumulants Dissociation process Equilibrium conformation Many-body Molecular systems Pure state Second-order reduced density Spin entanglement Dissociation Electron correlations Electron density measurement Quantum entanglement
description	In this paper we propose a functional of the many-body cumulant of the second-order reduced density matrix within the spin-free formalism of quantum chemistry which quantifies the idea of electron correlation and allows one to detect spin entanglement. Its properties are rigorously stated and discussed for spin-adapted pure states. Numerical determinations are performed for both equilibrium conformations and dissociation processes in molecular systems. © 2010 American Institute of Physics.
format	Artículo Artículo publishedVersion
author	Alcoba, D.R. Bochicchio, R.C. Lain, L. Torre, A.
author_facet	Alcoba, D.R. Bochicchio, R.C. Lain, L. Torre, A.
author_sort	Alcoba, D.R.
title	On the measure of electron correlation and entanglement in quantum chemistry based on the cumulant of the second-order reduced density matrix
title_short	On the measure of electron correlation and entanglement in quantum chemistry based on the cumulant of the second-order reduced density matrix
title_full	On the measure of electron correlation and entanglement in quantum chemistry based on the cumulant of the second-order reduced density matrix
title_fullStr	On the measure of electron correlation and entanglement in quantum chemistry based on the cumulant of the second-order reduced density matrix
title_full_unstemmed	On the measure of electron correlation and entanglement in quantum chemistry based on the cumulant of the second-order reduced density matrix
title_sort	on the measure of electron correlation and entanglement in quantum chemistry based on the cumulant of the second-order reduced density matrix
publishDate	2010
url	http://hdl.handle.net/20.500.12110/paper_00219606_v133_n14_p_Alcoba
work_keys_str_mv	AT alcobadr onthemeasureofelectroncorrelationandentanglementinquantumchemistrybasedonthecumulantofthesecondorderreduceddensitymatrix AT bochicchiorc onthemeasureofelectroncorrelationandentanglementinquantumchemistrybasedonthecumulantofthesecondorderreduceddensitymatrix AT lainl onthemeasureofelectroncorrelationandentanglementinquantumchemistrybasedonthecumulantofthesecondorderreduceddensitymatrix AT torrea onthemeasureofelectroncorrelationandentanglementinquantumchemistrybasedonthecumulantofthesecondorderreduceddensitymatrix
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On the measure of electron correlation and entanglement in quantum chemistry based on the cumulant of the second-order reduced density matrix

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