Quantum Information Driven Ansatz (QIDA): Shallow-Depth Empirical Quantum Circuits from Quantum Chemistry

Hardware-efficient empirical variational ansätze for Variational Quantum Eigensolver (VQE) simulations of quantum chemistry often lack a direct connection to classical quantum chemistry methods. In this work, we propose a method to bridge this gap by introducing a novel approach to constructing a starting point for variational quantum circuits, leveraging quantum mutual information from classical quantum chemistry states to design simple yet effective heuristic ansätze with a topology reflecting the molecular system's correlations. As a first step, we make use of quantum chemistry calculations, such as Mo̷ller-Plesset (MP2) perturbation theory, to initially provide approximate Natural Orbitals, which have been shown to be the best candidate one-electron basis for developing compact empirical wave functions.