### Abstract

In quantum chemistry calculations, the correlation energy is defined as the difference between the Hartree-Fock limit energy and the exact solution of the nonrelativistic Schrödinger equation. With this definition, the electron correlation effects are not directly observable. In this report, we show that the entanglement can be used as an alternative measure of the electron correlation in quantum chemistry calculations. Entanglement is directly observable and it is one of the most striking properties of quantum mechanics. As an example we calculate the entanglement for He atom and H_{2} molecule with different basis sets.

Original language | English |
---|---|

Pages (from-to) | 1-5 |

Number of pages | 5 |

Journal | Chemical Physics Letters |

Volume | 413 |

Issue number | 1-3 |

DOIs | |

Publication status | Published - 15 Sep 2005 |

Externally published | Yes |

### Fingerprint

### ASJC Scopus subject areas

- Physical and Theoretical Chemistry
- Spectroscopy
- Atomic and Molecular Physics, and Optics
- Surfaces and Interfaces
- Condensed Matter Physics

### Cite this

**Entanglement as measure of electron-electron correlation in quantum chemistry calculations.** / Huang, Zhen; Kais, Sabre.

Research output: Contribution to journal › Article

*Chemical Physics Letters*, vol. 413, no. 1-3, pp. 1-5. https://doi.org/10.1016/j.cplett.2005.07.045

}

TY - JOUR

T1 - Entanglement as measure of electron-electron correlation in quantum chemistry calculations

AU - Huang, Zhen

AU - Kais, Sabre

PY - 2005/9/15

Y1 - 2005/9/15

N2 - In quantum chemistry calculations, the correlation energy is defined as the difference between the Hartree-Fock limit energy and the exact solution of the nonrelativistic Schrödinger equation. With this definition, the electron correlation effects are not directly observable. In this report, we show that the entanglement can be used as an alternative measure of the electron correlation in quantum chemistry calculations. Entanglement is directly observable and it is one of the most striking properties of quantum mechanics. As an example we calculate the entanglement for He atom and H2 molecule with different basis sets.

AB - In quantum chemistry calculations, the correlation energy is defined as the difference between the Hartree-Fock limit energy and the exact solution of the nonrelativistic Schrödinger equation. With this definition, the electron correlation effects are not directly observable. In this report, we show that the entanglement can be used as an alternative measure of the electron correlation in quantum chemistry calculations. Entanglement is directly observable and it is one of the most striking properties of quantum mechanics. As an example we calculate the entanglement for He atom and H2 molecule with different basis sets.

UR - http://www.scopus.com/inward/record.url?scp=24344476691&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=24344476691&partnerID=8YFLogxK

U2 - 10.1016/j.cplett.2005.07.045

DO - 10.1016/j.cplett.2005.07.045

M3 - Article

AN - SCOPUS:24344476691

VL - 413

SP - 1

EP - 5

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

IS - 1-3

ER -