Fig. 1: Circuit design for quantum chemistry.

a Molecular and spin orbital diagram and an example of bosonic and non-bosonic excitations from the Hartree–Fock (HF) ground state. Energies for each orbital of the water molecule we simulate are shown for completeness. b Metrics for each circuit, labeled HF+\(N\), as up to \(N\) of the most significant interaction terms are added to the ansatz state. The bosonic terms through HF+5 can be represented as pair excitations to reduce the qubit resource requirements, while the MO selection strategy prunes the two least significant molecular states (\(1{a}_{1}\) and \(1{b}_{2}\)) to reduce the qubit count slightly at the expense of approximately mHa accuracy. Energies should be compared to the (FCI) ground-state energy, which is the exact result from diagonalizing the complete Hamiltonian in the minimal STO-3G chemical basis. c Bosonic excitation template circuit. d Non-bosonic excitation template circuit.