Johanna I Fuks

The transition into a strongly-correlated regime of 3 fermions trapped in a one-dimensional harmonic potential is investigated. This interesting, but little-studied system, allows us to identify characteristic features of the regime, some of which are also present in strongly-correlated materials relevant to the industry. Furthermore, our findings describe the behavior of electrons in quantum dots, ions in Paul traps, and even fermionic atoms in one-dimensional optical lattices. Near the ground state, all these platforms can be described as fermions trapped in a harmonic potential. The correlation regime can be controlled by varying the natural frequency of the trapping potential, and to probe it, we propose to use twisted light. We identify 4 signatures of strong correlation in the one-dimensional 3-fermion trap, which are likely to be present for any number N of trapped fermions: i) the ground state density is strongly localized with N maximally separated peaks (Wigner Crystal) ii) the symmetric and antisymmetric ground state wavefunctions become degenerate (bosonization) iii) the von Neumann entropy grows, iv) the energy spectrum is fully characterized by N normal modes or less.

Variational quantum eigensolvers (VQE) are among the most promising approaches for solving electronic structure problems on near-term quantum computers. A critical challenge for VQE in practice is that one needs to strike a balance between the expressivity of the VQE ansatz versus the number of quantum gates required to implement the ansatz, given the reality of noisy quantum operations on near-term quantum computers. In this work, we consider an orbital-optimized pair-correlated approximation to the unitary coupled cluster with singles and doubles (uCCSD) ansatz and report a highly efficient quantum circuit implementation for trapped-ion architectures. We show that orbital optimization can recover significant additional electron correlation energy without sacrificing efficiency through measurements of low-order reduced density matrices (RDMs). In the dissociation of small molecules, the method gives qualitatively accurate predictions in the strongly-correlated regime when running on noise-free quantum simulators. On IonQ's Harmony and Aria trapped-ion quantum computers, we run end-to-end VQE algorithms with up to 12 qubits and 72 variational parameters - the largest full VQE simulation with a correlated wave function on quantum hardware. We find that even without error mitigation techniques, the predicted relative energies across different molecular geometries are in excellent agreement with noise-free simulators.