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Applications of quantum simulation algorithms to obtain electronic energiesof molecules on noisy intermediate-scale quantum (NISQ) devices require carefulconsideration of resources describing the complex electron correlation effects.In modeling second-quantized problems, the biggest challenge confronted is thatthe number of qubits scales linearly with the size of molecular basis. Thisposes a significant limitation on the size of the basis sets and the number ofcorrelated electrons included in quantum simulations of chemical processes. Toaddress this issue and to enable more realistic simulations on NISQ computers,we employ the double unitary coupled-cluster (DUCC) method to effectivelydownfold correlation effects into the reduced-size orbital space, commonlyreferred to as the active space. Using downfolding techniques, we demonstratethat properly constructed effective Hamiltonians can capture the effect of thewhole orbital space in small-size active spaces. Combining the downfoldingpre-processing technique with the Variational Quantum Eigensolver, we solve forthe ground-state energy of $\text{H}_2$ and $\text{Li}_2$ in the cc-pVTZ basisusing the DUCC-reduced active spaces. We compare these results to fullconfiguration-interaction and high-level coupled-cluster referencecalculations.

Resource Efficient Chemistry on Quantum Computers with the Variational Quantum Eigensolver and The Double Unitary Coupled-Cluster approach