A Python Quantum Computing/ Quantum Computational Chemistry Library

It contains:

• A general quantum circuit constructor: lib/Quantum_Gate.py
• Hartree Fock Computation Code: lib/HartreeFock.py
• Fermionic Operator & Pauli String class to implement abstract operator computations.

Demos:

• H2_VQE.ipynb: A direct application of lib/Quantum_Gate.py for finding the ground state of H2 molecule via VQE and H2 molecules' 1st excited state by the SSVQE.

• SCF.ipynb: A direct application of lib/HartreeFock.py. It shows

  • Basic elements in SCF computations for H2 and HeH+ molecules.
  • A plot of the potential curve of H2 and HeH+ molecules.

• fermionic_operator_example.ipynb: An example file showing basic usage of the lib/FermionicOperator.py file and the lib/PauliString.py file.

• Quantum_Gates_Example.ipynb: Showing construction of basic quantum gates with lib/Quantum_Gate.py.

To Improve:

• In principle, the fermionic Hamiltonian could be constructed using lib/HartreeFock.py and lib/FermionicOperator.py.
• FermionicOperator.py and PauliString.py should be inherited from an abstract Operator class.
• Quantum Gates should be constructed using PauliString.py instead of computational basis matrix representation.