Diagonal N-representability as a method for solving the representability problem

详细

The latest results of density matrix theory are summarized in terms of analysis of off-diagonal components. For a given reduced density matrix (RDM) of arbitrary order, the full density matrix is explicitly constructed, from which the RDM is derived by means of the corresponding reduction procedure. Both the matrices satisfy all the necessary conditions, such antisymmetry, normalization, hermiticity, except that the non-negative definiteness of the full DM is not guaranteed. If an RDM satisfies the necessary inequalities with the same number of indices as it has itself, then, as proved here, there is an additive correction to the full DM matrix that turns it into a non-negative definite matrix leading to the same RDM and satisfying the other requirements. This establishes a fundamental fact that these inequalities are sufficient as well, providing the N-representability of the given RDM. The construction is based on the classification, introduced in the article, of the multi-index elements of the RDM and full DM according to their degree of off-diagonality. RDM elements with a predetermined degree of off-diagonality are expressed through full DM elements with the same off-diagonality. This shows that the conventional variational approach to calculating the energy of the system by convex programming methods under the conditions of N-representability (before and even after reaching the minimum energy) generally does not lead to constructing a mixed quantum state composed of solutions to the Schrödinger equation. Therefore, except for the energy, it does not guarantee a correct description of the other properties so long as the conditions of correctness for each particular property are not expressed in terms of the RDM and not incorporated into the specific conditions of N-representability (regardless of the requirement of energy minimization).