VQE Molecular Energies

Overview

This project is a Variational Quantum Eigensolver (VQE) pipeline built with Qiskit and PySCF to compute ground-state energies for small molecules. It benchmarks different ansatzes and classical optimizers, and evaluates how each performs on both noiseless and noisy simulators, a study of what quantum chemistry looks like on near-term hardware.

Highlights

• Built an end-to-end VQE pipeline combining Qiskit (quantum) and PySCF (classical chemistry).
• Computed ground-state energies for H₂ and LiH molecules.
• Benchmarked multiple ansatzes and optimizers to compare accuracy and convergence.
• Tested performance under both noisy and noiseless simulator conditions.

Tools & Focus