Chemically aware unitary coupled cluster with ab initio calculations on an ion trap quantum computer: A refrigerant chemicals’ application

Circuit depth reduction is of critical importance for quantum chemistry simulations on current and near term quantum computers. This issue is tackled by introducing a chemically aware strategy for the unitary coupled cluster ansatz. The objective is to use the chemical description of a system to aid in the synthesis of a quantum circuit. We combine this approach with two flavors of symmetry verification for the reduction of experimental noise. These methods enable the use of Quantinuum’s System Model H1 ion trap quantum computer for a 6-qubit quantum subspace expansion calculation. We present (i) calculations to obtain methane’s optical spectra; (ii) an atmospheric gas reaction simulation involving [$CH3⋅$—H—OH]^‡. Using our chemically aware unitary coupled cluster state-preparation strategy in tandem with state of the art symmetry verification methods, we improve device yield for CH₄ at 6 qubits. This is demonstrated by a 90% improvement in two-qubit gate count and a reduction in relative error to 0.2% for electronic energy calculated on System Model H1.