Quantum Chemistry

Download the requirements.txt

• Installation instructions
  • 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).