Project

Robust Quantum Molecular Simulation under Noise

Objective

This project aims to build a strong foundation in quantum algorithms for molecular simulation, with a focus on the Variational Quantum Eigensolver (VQE) and Sample-based Quantum Diagonalization (SQD). Students will learn how molecular Hamiltonians are constructed, mapped to qubit operators, and solved using hybrid quantum-classical workflows through hands-on implementation on small systems. It will further examine the impact of realistic quantum noise—such as gate errors and measurement imperfections—on the performance and accuracy of these algorithms. Students will conduct simulations to understand how noise affects energy estimates, convergence behavior, and overall stability. Finally, the project will involve implementing and evaluating error mitigation techniques, including methods like zero-noise extrapolation and measurement correction. The emphasis will be on assessing how effectively these approaches improve results, along with their practical trade-offs in computational cost and applicability.

Outcome

By the end of the project, students will be able to implement and analyze quantum algorithms such as VQE and SQD for molecular systems, evaluate the impact of realistic noise on their performance, and apply standard error mitigation techniques to improve results. They will gain practical experience with quantum computing tools and develop the ability to critically interpret noisy simulation data. Overall, participants will be equipped with both the conceptual understanding and hands-on skills needed to work on near-term quantum computing problems in research or industry settings.