The accuracy of electronic energy estimates within the variational quantum eigensolver methodology depends largely on the unitary ansatz employed. Further, limited coherence time and gate fidelity in near-future quantum processors impose a restriction on viable unitary ansatz depths for electronic structure calculations. I will present various extensions of the qubit coupled cluster (QCC) methodology with the main idea of reducing the number of gates and increasing the accuracy. Special attention will be paid to inclusion of various molecular symmetries and ability to select unitary operators for the ansatz based on efficient classical calculations.

Resource efficient unitary transformations for encoding the electronic wavefunction on a quantum computer

ACS Spring Meeting 2021

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