Experimental quantum computational chemistry with optimised unitary coupled cluster ansatz

Simulation of quantum chemistry is one of the most promising applications of quantum computing. While recent experimental works have demonstrated the potential of solving electronic structures with variational quantum eigensolver (VQE), the implementations are either restricted to nonscalable (hardware efficient) or classically simulable (Hartree-Fock) ansatz, or limited to a few qubits with large errors for the more accurate unitary coupled cluster (UCC) ansatz. Here, integrating experimental and theoretical advancements of improved operations and dedicated algorithm optimisations, we demonstrate an implementation of VQE with UCC for H_2, LiH, F_2 from 4 to 12 qubits. Combining error mitigation, we produce high-precision results of the ground-state energy with error suppression by around two orders of magnitude. For the first time, we achieve chemical accuracy for H_2 at all bond distances and LiH at small bond distances in the experiment. Our work demonstrates a feasible path towards a scalable solution to electronic structure calculation, validating the key technological features and identifying future challenges for this goal.

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