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In this work, we combine the recently developed double unitary coupledcluster (DUCC) theory with the adaptive, problem-tailored variational quantumeigensolver (ADAPT-VQE) to explore accuracy of unitary downfolded Hamiltoniansfor quantum simulation of chemistry. We benchmark the ability of DUCC effectiveHamiltonians to recover dynamical correlation energy outside of an activespace. We consider the effects of strong correlation, commutator truncation,higher-body terms, and approximate external amplitudes on the accuracy of theseeffective Hamiltonians. When combining these DUCC Hamiltonians with ADAPT-VQE,we observe similar convergence of the ground state as compared to bare activespace Hamiltonians, demonstrating that DUCC Hamiltonians provide increasedaccuracy without increasing the load on the quantum processor.

Qubit-efficient quantum chemistry with the ADAPT variational quantum eigensolver and double unitary downfolding