Hartree-Fock on a superconducting qubit quantum computer

Abstract

As the search continues for useful applications of noisy intermediate scale quantum devices, variational simulations of fermionic systems remain one of the most promising directions. Here, we perform a series of quantum simulations of chemistry the largest of which involved a dozen qubits, 78 two-qubit gates, and 114 one-qubit gates. We model the binding energy of ${\rm H}_6$, ${\rm H}_8$, ${\rm H}_{10}$ and ${\rm H}_{12}$ chains as well as the isomerization of diazene. We also demonstrate error-mitigation strategies based on $N$-representability which dramatically improve the effective fidelity of our experiments. Our parameterized ansatz circuits realize the Givens rotation approach to non-interacting fermion evolution, which we variationally optimize to prepare the Hartree-Fock wavefunction. This ubiquitous algorithmic primitive corresponds to a rotation of the orbital basis and is required by many proposals for correlated simulations of molecules and Hubbard models. Because non-interacting fermion evolutions are classically tractable to simulate, yet still generate highly entangled states over the computational basis, we use these experiments to benchmark the performance of our hardware while establishing a foundation for scaling up more complex correlated quantum simulations of chemistry.