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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2010
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| 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 |
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| 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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