Variational quantum eigensolver for chemical molecules

• URL: http://arxiv.org/abs/2512.22572v1
• Date: Sat, 27 Dec 2025 12:17:41 GMT
• Title: Variational quantum eigensolver for chemical molecules
• Authors: Luca Ion, Adam Smith,
• Abstract summary: We investigate the computation of ground states and ground-state energies for the He-H+ and H2O molecules.<n>We employ the variational quantum eigensolver (VQE), implemented both on a quantum computer simulator and on an IBM quantum device.
• Score: 3.9926942860535255
• License: http://arxiv.org/licenses/nonexclusive-distrib/1.0/
• Abstract: 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.

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