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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Detalles Bibliográficos
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
Descripción
Sumario: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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