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

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 Schrodinger 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.