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...
| Autores: | , , , |
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| Tipo de recurso: | artículo |
| Estado: | Versión publicada |
| Fecha de publicación: | 2010 |
| País: | Argentina |
| Institución: | Universidad Nacional de Buenos Aires. Facultad de Ciencias Exactas y Naturales |
| Repositorio: | Biblioteca Digital (UBA-FCEN) |
| Idioma: | inglés |
| OAI Identifier: | paperaa:paper_00219606_v133_n14_p_Alcoba |
| Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_00219606_v133_n14_p_Alcoba |
| Access Level: | acceso abierto |
| Palabra clave: | 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 |
| 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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