Qibochem

Qibochem is a plugin to Qibo for quantum chemistry simulations.

Some of the features of Qibochem are:

• General purpose Molecule class
  • PySCF for calculating the molecular 1- and 2-electron integrals
  • User defined orbital active space
• Unitary Coupled Cluster Ansatz
• Various Qibo backends (numpy, JIT, TN) for efficient simulation

Documentation

The Qibochem documentation can be found here

Minimum working example:

An example of building the UCCD ansatz with a H2 molecule

import numpy as np
from qibo.models import VQE

from qibochem.driver import Molecule
from qibochem.ansatz import hf_circuit, ucc_circuit

# Define the H2 molecule and obtain its 1-/2- electron integrals with PySCF
h2 = Molecule([('H', (0.0, 0.0, 0.0)), ('H', (0.0, 0.0, 0.7))])
h2.run_pyscf()
# Generate the molecular Hamiltonian
hamiltonian = h2.hamiltonian()

# Build a UCC circuit ansatz for running VQE
circuit = hf_circuit(h2.nso, h2.nelec)
circuit += ucc_circuit(h2.nso, [0, 1, 2, 3])

# Create and run the VQE, starting with random initial parameters
vqe = VQE(circuit, hamiltonian)

initial_parameters = np.random.uniform(0.0, 2*np.pi, 8)
best, params, extra = vqe.minimize(initial_parameters)
print(f"VQE result: {best:.10f}")

Citation policy

If you use the Qibochem plugin please refer to the documentation for citation instructions.

Contact

To get in touch with the community and the developers, consider joining the Qibo workspace on Matrix:

If you have a question about the project, contact us at 📫.

Contributing

Contributions, issues and feature requests are welcome.