Hybrid quantum-classical embedding methods for correlated materials simulations provide a path towards potential quantum advantage. However, the required quantum resources arising from the multi-band nature of d and f electron materials remain largely unexplored. Here we compare the performance of different variational quantum eigensolvers in ground state preparation for interacting multi-orbital embedding impurity models, which is the computationally most demanding step in quantum embedding theories. Focusing on adaptive algorithms and models with 8 spin-orbitals, we show that state preparation with fidelities better than 99.9% can be achieved using about 214 shots per measurement circuit. When including gate noise, we observe that parameter optimizations can still be performed if the two-qubit gate error lies below 10−3, which is slightly smaller than current hardware levels. Finally, we measure the ground state energy on IBM and Quantinuum hardware using a converged adaptive ansatz and obtain a relative error of 0.7%.
@article{arxiv.2203.06745,
title = {Comparative study of adaptive variational quantum eigensolvers for multi-orbital impurity models},
author = {Anirban Mukherjee and Noah F. Berthusen and João C. Getelina and Peter P. Orth and Yong-Xin Yao},
journal= {arXiv preprint arXiv:2203.06745},
year = {2023}
}