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

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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Detalles Bibliográficos
Autor principal: Bochicchio, Roberto Carlos
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:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v133_n14_p_Alcoba
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
id paper:paper_00219606_v133_n14_p_Alcoba
record_format dspace
spelling paper:paper_00219606_v133_n14_p_Alcoba2023-06-08T14:44:16Z On the measure of electron correlation and entanglement in quantum chemistry based on the cumulant of the second-order reduced density matrix Bochicchio, Roberto Carlos 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 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v133_n14_p_Alcoba 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)
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
Bochicchio, Roberto Carlos
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.
author Bochicchio, Roberto Carlos
author_facet Bochicchio, Roberto Carlos
author_sort Bochicchio, Roberto Carlos
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 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v133_n14_p_Alcoba
http://hdl.handle.net/20.500.12110/paper_00219606_v133_n14_p_Alcoba
work_keys_str_mv AT bochicchiorobertocarlos onthemeasureofelectroncorrelationandentanglementinquantumchemistrybasedonthecumulantofthesecondorderreduceddensitymatrix
_version_ 1768541924789059584

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