Growth reduction of similarity transformed electronic Hamiltonians in qubit space

Robert A. Lang, Aadithya Ganeshram, Artur F. Izmaylov

Published 2022-10-08Version 1

Accurately solving the electronic structure problem through the variational quantum eigensolver (VQE) is hindered by the available quantum resources of current and near-term devices. One approach to relieving the circuit depth requirements for VQE is to "pre-process" the electronic Hamiltonian by a similarity transformation incorporating some degree of electronic correlation, with the remaining correlation left to be addressed by the circuit ansatz. This often comes at the price of a substantial increase in the number of terms to measure in the unitarily transformed Hamiltonian. In this work, we propose an efficient approach to sampling elements from the unrestricted pool of N-qubit Pauli products which minimize the onset of new terms in the transformed Hamiltonian, while facilitating substantial energy lowering. We find that utilizing an operator selection criteria which takes into account both energy gradients and expected growth can substantially reduce the number of Pauli products in effective Hamiltonians used for a subsequent VQE optimization.