Software
Open-source code accompanying the research.
QuantumSymmetry
pip install quantumsymmetry
A Python package for symmetry-adapted quantum simulation of molecules. Give it a molecular geometry and a basis set, and it automatically detects the molecule's Boolean symmetry group and constructs symmetry-adapted qubit operators, reducing the number of qubits needed to simulate the molecule. It integrates with PySCF, OpenFermion and Qiskit.
Since v0.3.0 it also includes a hardware-efficient universal ansatz with linear two-qubit-gate scaling whose quantum geometric metric is exactly diagonal in closed form, supporting natural-gradient VQE, real- and imaginary-time evolution and Haar sampling.
How to cite
D. Picozzi and J. Tennyson,Symmetry-adapted encodings for qubit number reduction by point-group and other Boolean symmetries, Quantum Sci. Technol. 8 035026 (2023). doi:10.1088/2058-9565/acd86c