Quantum Entanglement and Electron Correlation in Molecular Systems

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dc.creatorWang, Hefeng
dc.creatorKais, Sabre
dc.date2007-01-13
dc.date2007-06-25
dc.date.accessioned2026-07-07T08:12:02Z
dc.date.available2026-07-07T08:12:02Z
dc.descriptionWe study the relation between quantum entanglement and electron correlation in quantum chemistry calculations. We prove that the Hartree-Fock (HF) wave function does not violate Bell's inequality, thus is not entangled while the configuration interaction (CI) wave function is entangled since it violates Bell's inequality. Entanglement is related to electron correlation and might be used as an alternative measure of the electron correlation in quantum chemistry calculations. As an example we show the calculations of entanglement for the H$_2$ molecule and how it is related to electron correlation of the system, which is the difference between the exact and the HF energies.
dc.description18 pages, 2 figures, change typoes
dc.identifierhttps://arxiv.org/abs/quant-ph/0701081
dc.identifierhttp://arxiv.org/abs/quant-ph/0701081
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/132314
dc.subjectQuantum Physics
dc.titleQuantum Entanglement and Electron Correlation in Molecular Systems
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