Relating correlation measures: the importance of the energy gap

Abstract: The concept of correlation is central to all approaches that attempt the description of many-body effects in electronic systems. Multipartite correlation is a quantum information theoretical property that is attributed to quantum states independent of the underlying physics. In quantum chemistry, however, the correlation energy (the energy not seized by the Hartree-Fock ansatz) plays a more prominent role. We show that these two different viewpoints on electron correlation are closely related. The key ingredient turns out to be the energy gap within the symmetry-adapted subspace. We then use a few-site Hubbard model and the stretched H$_2$ to illustrate this connection and to show how the corresponding measures of correlation compare.