Solving interacting multi-particle systems is a central challenge in quantum chemistry and condensed matter physics. In this work, we investigate the computation of ground states and ground-state energies for the He-H+ and H2O molecules using quantum computing techniques. We employ the variational quantum eigensolver (VQE), implemented both on a quantum computer simulator and on an IBM quantum device. The resulting energies are benchmarked against exact ground-state energies obtained via classical methods. Simulations of the H2O molecule were performed on Nottingham's High Performance Computing (HPC) facilities.
@article{arxiv.2512.22572,
title = {Variational quantum eigensolver for chemical molecules},
author = {Luca Ion and Adam Smith},
journal= {arXiv preprint arXiv:2512.22572},
year = {2026}
}