Entanglement and electron correlation in quantum chemistry calculations
Zhen Huang, H. Wang, Sabre Kais
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.
Journal of Modern Optics•Oct 25, 2006•56 citations