Quantum entanglement and electron correlation in molecular systems

Hefeng Wang, Sabre Kais

Research output: Contribution to journalArticle

14 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)59-65
Number of pages7
JournalIsrael Journal of Chemistry
Volume47
Issue number1
DOIs
Publication statusPublished - 1 Dec 2007
Externally publishedYes

Fingerprint

Quantum entanglement
Electron correlations
Quantum chemistry
Wave functions
Molecules

ASJC Scopus subject areas

  • Chemistry(all)

Cite this

Quantum entanglement and electron correlation in molecular systems. / Wang, Hefeng; Kais, Sabre.

In: Israel Journal of Chemistry, Vol. 47, No. 1, 01.12.2007, p. 59-65.

Research output: Contribution to journalArticle

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