Simulating Hydrogen Molecule (H₂) with Qiskit

In this session, we’ll use Qiskit to simulate the ground state energy of a hydrogen molecule (H₂) and learn about vibrational spectra using the Variational Quantum Eigensolver (VQE).

This workshop introduces quantum chemistry through hands-on simulations of the hydrogen molecule (H₂), using free tools like Google Colab, PySCF, and Qiskit. Aimed at non-scientists, it focuses on computing molecular energies and vibrations, highlighting how quantum computing enhances traditional methods. No coding background needed—pre-made scripts guide you.

Goals for the workshop:

• Explore how quantum computing can tackle real-world chemistry problems.
• Understand key quantum chemistry concepts like ground state energy.
• Run a quantum simulation on a few simple molecules.

Please bring a laptop to execute the code live during the workshop.

System Requirements for Accessing the Google Colab Environment

To participate in the hands-on portion of the QED-C Quantum Chemistry Workshop and run the provided Jupyter notebook, you will need a Google account: A valid Google account is required to access Google Colab, a free cloud-based Jupyter notebook environment. If you don’t have one, you can create a Google account for free at accounts.google.com.

Access to Google Colab: Visit colab.research.google.com and sign in with your Google account. No additional software installation is needed, as Colab runs in your browser and provides all necessary computational resources for this workshop’s simulations.