Simulation of a Hydrogen Molecule Using Logical Qubits

Welcome to Group 6's repository!
Our goal - Simulation of a Hydrogen Molecule using Logical Qubits.

In this repository, we provide all the code we developed while researching the hydrogen molecule and constructing our hamiltonian circuits.
To observe our circuit and our results, run the Jupyter Notebook file as described in Running.

Contributors: Yair Chizi, Alexandru Cîrjaliu-Davidescu, Antreas Ioannou, Santiago Sangro
Institution: Delft University of Technology, Faculty of Applied Sciences, Minor Programme Quantum Science and Quantum Information

Dependencies and Installation

0. Python

This project is coded in Python. For installation, please consult: https://www.python.org/.
If Python version is lower than 3.14, pip might need to be installed separately. Try the following command, or visit https://pypi.org/project/pip/.

python -m ensurepip --upgrade

1. Qiskit

Required for creation and running of quantum circuits.
For more information, please consult: https://docs.quantum.ibm.com/guides.

Can be installed via pip:

pip install qiskit

2. Jupyter Notebook

Required for running of the Simulation Pipeline file.
Can be installed via pip:

pip install notebook

3. Other Python Libraries

Required for diverse computations throughout the project.
[library-name]: numpy, matplotlib, qiskit-aer, qiskit-nature, openfermion, openfermionpyscf, scipy, qiskit_algorithms

Can be installed individually via pip:

pip install [library_name]

or to install them all at once:

pip install numpy matplotlib qiskit-aer qiskit-nature openfermion openfermionpyscf scipy qiskit_algorithms 

⚠️ openfermionpyscf requires PySCF, which is not supported natively on Windows. Use the Windows Subsystem for Linux.

Project structure

• Logical Qubits Implementation

File	Description
Simulation Pipeline.ipynb	Jupyter Notebook for creation & execution of custom circuits
doubleSpinBuilder.py	Builder file for Double-Qubit encoding
qiskitBuilder.py	Builder file for regular Physical qubits
steaneBuilder.py	Builder file for Steane encoding
vizualize.py	Plotting and Vizualization functions for graphs and statistics
util.py	Custom circuit construction file

• Quantum Phase Estimation

File	Description
hydrogen_simulation_qiskit.py	Replication of the hydrogen simulation ground energy
quantum_phase_estimation.py	Qiskit implementation of the Hamiltonian and QPE

Running

For Quantum Phase Estimation: You may run each individual Python file in your local environment.

For Logical Qubits Implementation, change your terminal's active directory via

cd "Logical Qubits Implementation"

and run the Jupyter Notebook file:

jupyter notebook "Simulation Pipeline.ipynb"