Entanglement and electron correlation in quantum chemistry calculations

Z. Huang, H. Wang, S. Kais

Research output: Contribution to journalArticle

32 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)2543-2558
Number of pages16
JournalJournal of Modern Optics
Volume53
Issue number16-17
DOIs
Publication statusPublished - 10 Nov 2006
Externally publishedYes

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quantum chemistry
electrons
configuration interaction
molecules

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Entanglement and electron correlation in quantum chemistry calculations. / Huang, Z.; Wang, H.; Kais, S.

In: Journal of Modern Optics, Vol. 53, No. 16-17, 10.11.2006, p. 2543-2558.

Research output: Contribution to journalArticle

Huang, Z. ; Wang, H. ; Kais, S. / Entanglement and electron correlation in quantum chemistry calculations. In: Journal of Modern Optics. 2006 ; Vol. 53, No. 16-17. pp. 2543-2558.
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