Qibochem is a plugin to Qibo for quantum chemistry simulations.
Some of the features of Qibochem are:
- General purpose
Moleculeclass- 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
The Qibochem documentation can be found here
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, 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)
If you use the Qibochem plugin please refer to the documentation for citation instructions.
For questions, comments and suggestions please contact us at https://matrix.to/#/#qibo:matrix.org
Contributions, issues and feature requests are welcome.