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| Publications [#371503] of Jungsang Kim
Papers Published
- Zhao, L; Goings, J; Shin, K; Kyoung, W; Fuks, JI; Kevin Rhee, JK; Rhee, YM; Wright, K; Nguyen, J; Kim, J; Johri, S, Orbital-optimized pair-correlated electron simulations on trapped-ion quantum computers,
Npj Quantum Information, vol. 9 no. 1
(December, 2023) [doi]
(last updated on 2026/01/15)
Abstract:
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.
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