Super natural orbital representation of many-body operators: structured non-Gaussianity and matrix product operator compression

Abstract

We introduce super natural orbitals (SNOs) for many-body operators, defined as the eigenvectors of the one-body super-density matrix associated with an operator (OBDMO). These objects provide a natural measure of the complexity of operators in terms of non-Gaussianity. We first establish analytical properties of SNOs for time-evolution operators generated by non-interacting Hamiltonians and for Haar-random unitaries. We then perform numerical tensor network simulations to compute the SNOs for both the time-evolution operator and local operators in the Heisenberg picture in two many-body systems: the fermionic $t\text{-}V$ chain and a quantum impurity model. While the $t\text{-}V$ model exhibits no preferred super-orbital basis, the operators in the impurity model display exponentially decaying SNO occupations at all times, indicating that only a few SNOs contribute significantly to quantum correlations. For local Heisenberg-picture operators in the impurity model, we find that the complexity in the SNO basis saturates at long times. Finally, we show that rotating operators into the SNO basis with an appropriate ordering leads to substantial matrix product operator compression by exposing the factorized structure of a large number of SNOs.