Quantum Chemistry

Download the requirements.txt

Setup

Requires Python 3.9–3.12 (the pinned numpy==1.26.4 and scipy==1.13.1 have no wheels for newer versions; tested with Python 3.9 and 3.12).

python3.12 -m venv .venv  # or any Python 3.9–3.12
source .venv/bin/activate
pip install -r requirements.txt

Then open the notebooks in Jupyter, e.g. with pip install jupyterlab && jupyter lab. See Installation instructions for a conda alternative.

• Installation instructions
  • Instructions to Install the Necessary Packages in a Python Virtual Environment:
  • Instructions to Install the Necessary Packages in a Conda Environment:
• Theory: Quantum Chemistry on Quantum Computers
  • Introduction
  • Quantum Chemistry Basics
  • Quantum Computing and Quantum Chemistry
  • Why Quantum Computers Can Be Advantageous?
• Workflow of Quantum Chemistry Simulations
  • 1. Obtaining the Molecular Wavefunction
  • 2. Construction of the Molecular Hamiltonian
  • 3. Mapping to Paulis
  • 4. Introducing the Ansatz: UCC or HEA?
  • 5. Obtaining the Expectation Value via VQE or QPE
• Notebook example: VQE
  • Finding the Ground State Energy of Molecular Hydrogen (H2) via the Variational Quantum Eigensolver (VQE).