Entanglement of electrons in interacting molecules

Abstract

Quantum entanglement is a concept commonly used with reference to the existence of certain correlations in quantum systems that have no classical interpretation. It is a useful resource to enhance the mutual information of memory channels or to accelerate some quantum processes as, for example, the factorization in Shor's Algorithm. Moreover, entanglement is a physical observable directly measured by the von Neumann entropy of the system. We have used this concept in order to give a physical meaning to the electron correlation energy in systems of interacting electrons. The electronic correlation is not directly observable, since it is defined as the difference between the exact ground state energy of the many--electrons Schroedinger equation and the Hartree--Fock energy. We have calculated the correlation energy and compared with the entanglement, as functions of the nucleus--nucleus separation using, for the hydrogen molecule, the Configuration Interaction method. Then, in the same spirit, we have analyzed a dimer of ethylene, which represents the simplest organic conjugate system, changing the relative orientation and distance of the molecules, in order to obtain the configuration corresponding to maximum entanglement.