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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Bibliographic Details
Authors: Alcoba, D.R., Bochicchio, R.C., Lain, L., Torre, A.
Format: article
Status:Published version
Publication Date:2010
Country:Argentina
Institution:Universidad Nacional de Buenos Aires. Facultad de Ciencias Exactas y Naturales
Repository:Biblioteca Digital (UBA-FCEN)
Language:English
OAI Identifier:paperaa:paper_00219606_v133_n14_p_Alcoba
Online Access:http://hdl.handle.net/20.500.12110/paper_00219606_v133_n14_p_Alcoba
Access Level:Open access
Keyword: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
Summary: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.

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