Application of Quantum Annealing to Computation of Molecular Properties

TL;DR

This work provides a pathway for the computation of molecular properties in the quantum annealing paradigm by applying an electric field as a perturbation and measuring the corresponding energy responses through the finite field method.

Abstract

We present the results of our quantum annealing computations of the permanent electric dipole moments of several molecules. By applying an electric field as a perturbation and measuring the corresponding energy responses, the molecular electric dipole moments are obtained numerically through the finite field method. The ground-state electronic wavefunctions and energies are obtained using the quantum annealer eignsolver algorithm. This work provides a pathway for the computation of molecular properties in the quantum annealing paradigm.

Figures (3)

• Figure 1: Workflow of the QAE algorithm, where an energy functional with Lagrange multiplier $\lambda$ is mapped to a sub-QUBO, optimized on the quantum annealer, and refined via post-processing across $\lambda$ values to obtain the minimum ground-state energy.
• Figure 2: Comparison of ground-state energies for molecules under electric field perturbations of $\epsilon=\pm0.001$ a.u. The charts compare the raw output from the annealer (QAE energy), the energy after classical refinement (QAE-postprocessed energy), and the benchmark FCI energy. The left column shows results for the $(8o, 3e)$ active space, and the right column shows results for the $(14o, 7e)$ active space.
• Figure :