Unitary Transformation of the Electronic Hamiltonian with an Exact Quadratic Truncation of the Baker-Campbell-Hausdorff Expansion.

Abstract

The 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 VQE state preparation. We present a new dressing scheme that combines the 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 to alleviate the resource requirements of the subsequent VQE application. The assessment of the new computational scheme for the electronic structure of the LiH, H2O, and N2 molecules shows a significant increase in efficiency compared to the conventional qubit coupled cluster dressings.