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

Zhen Huang, Sabre Kais

Research output: Contribution to journalArticle

69 Citations (Scopus)

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 H2 molecule with different basis sets.

Original languageEnglish
Pages (from-to)1-5
Number of pages5
JournalChemical Physics Letters
Volume413
Issue number1-3
DOIs
Publication statusPublished - 15 Sep 2005
Externally publishedYes

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Quantum chemistry
Electron correlations
quantum chemistry
Electrons
Quantum theory
electrons
Atoms
Molecules
quantum mechanics
energy
atoms
molecules

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.

In: Chemical Physics Letters, Vol. 413, No. 1-3, 15.09.2005, p. 1-5.

Research output: Contribution to journalArticle

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