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Quantum computers have emerged as a promising platform to simulate the strongelectron correlation that is crucial to catalysis and photochemistry. However,owing to the choice of a trial wave function employed in the popular hybridquantum-classical variational quantum eigensolver (VQE) algorithm, the accuratesimulation is restricted to certain classes of correlated phenomena. Herein, wecombine the spin-flip (SF) formalism with the unitary coupled cluster withsingles and doubles (UCCSD) method via the quantum equation-of-motion (qEOM)approach to allow for an efficient simulation of a large family of stronglycorrelated problems. In particular, we show that the developedqEOM-SF-UCCSD/VQE method outperforms its UCCSD/VQE counterpart for simulationof the cis-trans isomerization of ethylene and the automerization ofcyclobutadiene. The predicted qEOM-SF-UCCSD/VQE barrier heights for these twoproblems are in a good agreement with the experimentally determined values. Themethodological developments presented herein will further stimulateinvestigation of this approach for the simulation of other types ofcorrelated/entangled phenomena on a quantum computer.

Spin-Flip Unitary Coupled Cluster Method: Toward Accurate Description of Strong Electron Correlation on Quantum Computers