qibochem 0.0.3

Quantum chemistry module for quantum computing with Qibo

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.molecule import Molecule
from qibochem.ansatz.hf_reference import hf_circuit
from qibochem.ansatz.ucc import 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, sum(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)

Citation policy

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

Contact

For questions, comments and suggestions please contact us at https://matrix.to/#/#qibo:matrix.org

Contributing

Contributions, issues and feature requests are welcome.