Electronic Structure Theory with Molecular Point Group Symmetries on Quantum Annealers

TL;DR

This paper introduces an advanced symmetry-adapted encoding combined with the XBK method to improve quantum annealer simulations of molecular electronic structures, enabling larger molecules to be studied efficiently.

Contribution

The work develops a more extensive symmetry-adapted encoding for quantum annealers, reducing qubit requirements and enabling simulations of larger molecules without active space limitations.

Findings

Simulated molecules larger than previous studies using the new SAE.

Achieved exponential reduction in Hilbert space size with SAE.

SAE does not significantly increase errors for key parameters.

Abstract

Quantum computation has the potential to revolutionize quantum chemistry through major speedups to computation times and exponential reduction of computational resources. Here, we combine the symmetry-adapted Jordan-Wigner encoding based on the full Boolean symmetry group $\mathbb{Z}_2^k$ with our new implementation of the Xia-Bian-Kais (XBK) method for improving the efficiency of electronic structure theory calculations on quantum annealers, particularly by reducing the number of qubits needed to achieve the same accuracy. By providing a more extensive symmetry-adapted encoding (SAE) than previous work, we are able to simulate molecules larger than those previously reported that have been studied using methods developed for quantum annealers and without using an active space. We calculated the potential energy surfaces of H$_2$, LiH, He$_2$, H$_2$O, O$_2$, N$_2$, Li$_2$, F$_2$, CO, BH$_3$, NH$_3$, and CH$_4$, with the largest molecule in the STO-6G basis set requiring 16 qubits with our SAE, and compared them with full configuration interaction results. The application of SAE to the XBK method provides an exponential reduction of the size of the Hilbert space and scales well with the size of the problem. It does not introduce significant additional errors for even or large values of a key variational parameter that determines the number of ancilla qubits used in the XBK method's Hamiltonian embedding, or for certain molecules such as He$_2$ and H$_2$O. We provide an explanation for this behavior and a recommendation on the usage of our method.