Qulacs Backend#

QCANT includes an optional Qulacs-backed exact-state backend for the simulator-heavy algorithms:

Installation#

Install QCANT with the optional Qulacs extra:

pip install -e ".[qulacs]"

or

pip install "QCANT[qulacs]"

What Is Accelerated#

The Qulacs path is not a full chemistry-stack replacement. QCANT still uses PySCF and PennyLane for molecule construction, active-space setup, and Hamiltonian generation. Qulacs is used as the simulator backend in the hot loops:

  • state evolution

  • expectation values

  • transition amplitudes

  • native parametric-circuit updates

  • native gradient backprop where available

Efficiency Changes#

The current implementation in QCANT.qulacs_accel focuses on reducing avoidable simulator overhead.

Compiled parametric circuits#

PennyLane chemistry gates are decomposed once into primitive rotations and Clifford gates, then compiled into reusable Qulacs ParametricQuantumCircuit objects. The backend updates only scalar parameters during optimization rather than rebuilding dense gate matrices on every cost-function call.

This is the main structural speedup for:

  • ADAPT-VQE excitation ansatz growth

  • CVQE LUCJ and UCCSD ansatz application

Native ADAPT-VQE gradients#

adapt_vqe_qulacs uses Qulacs backprop on the compiled circuit instead of SciPy numerical gradients over repeatedly rebuilt state-preparation logic.

That reduces the inner optimization cost substantially compared with the older matrix-based simulator path.

Reduced CVQE inner optimization#

cvqe_qulacs no longer treats determinant coefficients and ansatz parameters as one large nonlinear optimization problem.

Instead, after each determinant is added:

  1. the selected-determinant reference space is projected exactly

  2. the optimal reference amplitudes in that selected space are solved from the projected Hamiltonian

  3. only the ansatz parameters are optimized in the reduced outer objective

This keeps the Qulacs CVQE loop closer to a selected-CI style update and avoids pushing all determinant coefficients through numerical BFGS.

Threaded projection work#

The projected-Hamiltonian assembly used by QKUD and QRTE can be parallelized over rows with max_workers. ADAPT-VQE also parallelizes the commutator screening step.

Practical Guidance#

For larger exact-state runs, prefer:

  • evolution_mode="trotter" for QKUD/QRTE

  • exact-state Qulacs backends over the dense PennyLane matrix path

Do not expect evolution_mode="sparse" to scale well to the 16-20 qubit range, because it still materializes the Hamiltonian matrix.

Current Limits#

The backend is materially faster in the simulator hot path, but the overall cost can still be dominated by the algorithm itself.

In particular:

  • H6 CVQE with long outer loops is still expensive

  • poor determinant-selection signals can stall CVQE even when the simulator backend is faster

  • PySCF SCF/CCSD setup time is unchanged

So the Qulacs backend removes a large class of simulator overhead, but it does not by itself fix algorithmic plateaus.