Simulating molecules using the VQE algorithm on Qiskit

TL;DR

This paper demonstrates the implementation of the Variational Quantum Eigensolver (VQE) algorithm on Qiskit to simulate the ground state energy of the hydrogen molecule, showcasing hybrid quantum-classical computation for molecular simulation.

Contribution

It provides a practical implementation of VQE for molecular energy estimation using Qiskit, advancing quantum simulation methods for chemistry.

Findings

Successfully computed hydrogen molecule ground state energy

Validated VQE implementation on a real quantum computing framework

Showed potential for simulating more complex molecules

Abstract

Feynmans ideas to employ quantum systems for simulating other quantum systems gave rise to quantum simulation. While current quantum computers are still prone to decoherence and rely on error correction, the development of hybrid algorithms that employ both quantumand classical computation allow to perform quantum simulation. Among these algorithms, the Variational Quantum Eigensolver algorithm has permitted to explore the electronic structure of simple atoms and molecules by exploiting the Rayleigh Ritz variational principle. In this work we provide the implementation of the VQE algorithm for finding the ground state energy of the hydrogen molecule on Qiskit library for python.