Quantum Entanglement and Electron Correlation in Molecular Systems

Details Quantum Entanglement and Electron Correlation in Molecular Systems Quantum Entanglement and Electron Correlation in Molecular Systems

2007-01-13

arxiv.org/abs/quant-ph/0701081v2

Physics

Quantum Physics

18 pages, 2 figures, change typoes

Scientific paper

We 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.

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