Entanglement and electron correlation in quantum chemistry calculations

Z. Huang, H. Wang, S. Kais

Research output: Contribution to journalArticle

32 Citations (Scopus)


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
Issue number16-17
Publication statusPublished - 10 Nov 2006
Externally publishedYes


ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this