2025/12/27 by Luca Ion, Adam Smith, Ion, Luca +1
Computer Science · Physics and Astronomy · #Quantum Computing Algorithms and Architecture #Spectroscopy and Quantum Chemical Studies #Quantum many-body systems
paper · doi:10.48550/arxiv.2512.22572
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.