Harnessing the VQE to Simulate Quantum Chemistry in an Undergraduate Project: Properties of Hydrogen, Oxygen and Water Molecules
Shah Ishmam Mohtashim, Sheikh Mahatabuddin, Md. Abdul Jabbar · 2023
With the advent of convenient toolkits like Qiskit now allowing for the simulation of quantum information processing architectures from the ground up, it has now become likelier than ever to consider the possibility of widely adopting quantum computational methods towards research-led teaching of techniques in undergraduate-level quantum chemistry. To that end, we show how elementary formulations of the Variational Quantum Eigensolver (VQE) can be harnessed for computing key chemical properties of molecules, namely their ground states, excited states, dissociation energies, and the Potential Energy Surface. We conclude with a discussion of the potential for adopting our methods towards both the dissemination of wider applications of quantum mechanics and the teaching of quantum computational methods for scientific computing in undergraduate curricula for STEM, and beyond.