Electron–electron correlation in quantum chemistry calculations can be analysed in terms of entanglement between electrons. Two exactly solvable models: two fixed spin-1/2 particles and two-electron two-site Hubbard model are used to define and discuss the entanglement as a function of the system parameters. Ab initio configuration interaction calculation for entanglement is presented for the H2 molecule. Qualitatively, entanglement and electron–electron correlation have similar behaviour. Thus, entanglement might be used as an alternative measure of electron correlation in quantum chemistry calculations.Electron–electron correlation in quantum chemistry calculations can be analysed in terms of entanglement between electrons. Two exactly solvable models: two fixed spin-1/2 particles and two-electron two-site Hubbard model are used to define and discuss the entanglement as a function of the system parameters. Ab initio configuration interaction calculation for entanglement is presented for the H2 molecule. Qualitatively, entanglement and electron–electron correlation have similar behaviour. Thus, entanglement might be used as an alternative measure of electron correlation in quantum chemistry calculations.

Journal of Modern OpticsOct 25, 200656 citations

Entanglement of electrons in interacting molecules

Tina A. C. Maiolo, Fabio Della Sala, L. Martina +1 more

arXiv:quant-ph/0610238Theoretical and Mathematical PhysicsAug 1, 20078 citations

Quantum Entanglement and Electron Correlation in Molecular Systems

Hefeng Wang, Sabre Kais

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.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.

arXiv:quant-ph/0701081Bulletin of the American Physical SocietyJan 13, 20070 citations

Quantum Entanglement and Electron Correlation in Molecular Systems

Hefeng Wang, Sabre Kais

Abstract 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, and thus is not entangled, whereas 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 H2 molecule and how it correlates with the traditional electron correlation, which is the difference between the exact and the HF energies.Abstract 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, and thus is not entangled, whereas 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 H2 molecule and how it correlates with the traditional electron correlation, which is the difference between the exact and the HF energies.

Israel Journal of ChemistryDec 1, 200728 citations

Quantum-Chemical Approach to Electron Correlations

Peter Fulde

Springer series in solid-state sciencesJan 1, 19930 citations

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molecule and how it is related to electron correlation of the system, which is the difference between the exact and the HF energies.