Variational quantum eigensolver for chemical molecules

TL;DR

This paper demonstrates the application of the variational quantum eigensolver (VQE) to compute ground states of molecules like He-H+ and H2O, benchmarking quantum results against classical methods using simulators and real quantum hardware.

Contribution

It showcases the practical implementation of VQE on quantum hardware for molecular systems and compares results with classical benchmarks.

Findings

VQE successfully computed molecular ground states.

Quantum results closely matched classical energies.

Simulations and hardware experiments validated the approach.

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.