Entanglement as Measure of Electron–Electron Correlation in Quantum Chemistry Calculations

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 Schrodinger equation.  We have shown 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.

"Entanglement as Mesure of Electron-Electron Correlation in Quantum Chemistry Calculations", Z. Huang and S. Kais, Chem. Phys. Letters 413, 1-5 (2005)