### 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 H_{2} 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 language | English |
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Pages (from-to) | 2543-2558 |

Number of pages | 16 |

Journal | Journal of Modern Optics |

Volume | 53 |

Issue number | 16-17 |

DOIs | |

Publication status | Published - 10 Nov 2006 |

Externally published | Yes |

### Fingerprint

### ASJC Scopus subject areas

- Atomic and Molecular Physics, and Optics

### Cite this

*Journal of Modern Optics*,

*53*(16-17), 2543-2558. https://doi.org/10.1080/09500340600955674

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

Research output: Contribution to journal › Article

*Journal of Modern Optics*, vol. 53, no. 16-17, pp. 2543-2558. https://doi.org/10.1080/09500340600955674

}

TY - JOUR

T1 - Entanglement and electron correlation in quantum chemistry calculations

AU - Huang, Z.

AU - Wang, H.

AU - Kais, S.

PY - 2006/11/10

Y1 - 2006/11/10

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=33750530210&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=33750530210&partnerID=8YFLogxK

U2 - 10.1080/09500340600955674

DO - 10.1080/09500340600955674

M3 - Article

VL - 53

SP - 2543

EP - 2558

JO - Journal of Modern Optics

JF - Journal of Modern Optics

SN - 0950-0340

IS - 16-17

ER -