Unitary transformation of the electronic Hamiltonian with an exact quadratic truncation of the Baker-Campbell-Hausdorff expansion (2002.05701v2)

Abstract: Application of current and near-term quantum hardware to the electronic structure problem is highly limited by qubit counts, coherence times, and gate fidelities. To address these restrictions within the variational quantum eigensolver (VQE) framework, many recent contributions have suggested dressing the electronic Hamiltonian to include a part of electron correlation, leaving the rest to be accounted by VQE state preparation. We present a new dressing scheme that combines preservation of the Hamiltonian hermiticity and an exact quadratic truncation of the Baker-Campbell-Hausdorff expansion. The new transformation is constructed as the exponent of an involutory linear combination (ILC) of anti-commuting Pauli products. It incorporates important strong correlation effects in the dressed Hamiltonian and can be viewed as a classical preprocessing step alleviating the resource requirements of the subsequent VQE application. The assessment of the new computational scheme for electronic structure of the LiH, H$_2$O, and N$_2$ molecules shows significant increase in efficiency compared to conventional qubit coupled cluster dressings.